Recent advances in wave function-based methods of molecular-property calculations.

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations Trygve Helgaker,* Sonia Coriani, Poul Jørgensen, Kasper Kristensen, Jeppe Olsen, and Kenneth Ruud Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway Dipartimento di Scienze Chimiche e Farmaceutiche, Universit a degli Studi di Trieste, Via Giorgieri 1, I-34127 Trieste, Italy Lundbeck Center for Theoretical Chemistry, Department of Chemistry, Aarhus University, 8000 Aarhus C, Denmark Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway

[1]  Antonio Rizzo,et al.  Electric field dependence of magnetic properties: Multiconfigurational self‐consistent field calculations of hypermagnetizabilities and nuclear shielding polarizabilities of N2, C2H2, HCN, and H2O , 1995 .

[2]  H. Monkhorst,et al.  Calculation of properties with the coupled-cluster method , 2009 .

[3]  P. Jørgensen,et al.  The hyperpolarizability of the Ne atom in the approximate coupled cluster triples model CC3 , 2004 .

[4]  K. Mikkelsen,et al.  Coupled cluster calculation of the n --> pi* electronic transition of acetone in aqueous solution. , 2005, The journal of physical chemistry. A.

[5]  K. Ruud,et al.  Perturbational relativistic theory of electron spin resonance g-tensor. , 2004, The Journal of chemical physics.

[6]  Kenneth Ruud,et al.  Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches. , 2007, The journal of physical chemistry. A.

[7]  H. Casimir,et al.  The Influence of Retardation on the London-van der Waals Forces , 1948 .

[8]  D. M. Bishop.  Molecular Vibration and Nonlinear Optics , 2007 .

[9]  John F. Stanton,et al.  Triple excitation effects in coupled-cluster calculations of frequency-dependent hyperpolarizabilities , 1998 .

[10]  Thomas Kjærgaard,et al.  Comparison of standard and damped response formulations of magnetic circular dichroism. , 2011, The Journal of chemical physics.

[11]  T Daniel Crawford,et al.  The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra. , 2007, The journal of physical chemistry. A.

[12]  N. Hansen,et al.  Erratum to 'Nuclear spin rotation interaction in CF 2 (XA 1 ) observed by Fourier transform microwave spectroscopy' [Chem. Phys. Lett. 327 (2000) 97-103] , 2005 .

[13]  P. Jørgensen,et al.  Efficient elimination of response parameters in molecular property calculations for variational and nonvariational energies. , 2008, The Journal of chemical physics.

[14]  Henry F. Schaefer,et al.  A new implementation of the full CCSDT model for molecular electronic structure , 1988 .

[15]  Vincenzo Barone,et al.  Anharmonic vibrational properties by a fully automated second-order perturbative approach. , 2005, The Journal of chemical physics.

[16]  K. Ruud,et al.  Optical rotation calculation of a highly flexible molecule: the case of paraconic acid. , 2005, The journal of physical chemistry. A.

[17]  D. M. Bishop.  Aspects of Non-Linear-Optical Calculations , 1994 .

[18]  Trygve Helgaker,et al.  Basis-set convergence of correlated calculations on water , 1997 .

[19]  P. Taylor,et al.  A theoretical investigation of the equilibrium electric dipole moment of ammonia , 1998 .

[20]  J. Hynes,et al.  Time-dependent fluorescence solvent shifts, dielectric friction, and nonequilibrium solvation in polar solvents , 1985 .

[21]  K. Ruud,et al.  Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution , 2003 .

[22]  R. Bartlett,et al.  On the Extensivity Problem in Coupled-Cluster Property Evaluation , 1999 .

[23]  N. Handy,et al.  Higher analytic derivatives. IV. Anharmonic effects in the benzene spectrum , 1992 .

[24]  Jürgen Gauss,et al.  Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives. , 2008, Journal of chemical theory and computation.

[25]  C. Marian,et al.  SPOCK.CI: a multireference spin-orbit configuration interaction method for large molecules. , 2006, The Journal of chemical physics.

[26]  H. Ågren,et al.  Ab initio modeling of excited state absorption of polyenes , 2001 .

[27]  M. Frisch,et al.  Hartree−Fock and Density Functional Theory ab Initio Calculation of Optical Rotation Using GIAOs: Basis Set Dependence , 2000 .

[28]  M. Hoffmann,et al.  Lagrangian approach for geometrical derivatives and nonadiabatic coupling terms in MRCISD , 2010 .

[29]  Valéry Weber,et al.  Ab initio linear scaling response theory: electric polarizability by perturbed projection. , 2004, Physical review letters.

[30]  P. Jørgensen,et al.  Gauge-origin independent magneto-optical activity within coupled cluster response theory , 2000 .

[31]  Jürgen Gauss,et al.  Analytic second derivatives for general coupled-cluster and configuration-interaction models. , 2003, The Journal of chemical physics.

[32]  H. Ågren,et al.  Evaluation of low-scaling methods for calculation of phosphorescence parameters. , 2006, The Journal of chemical physics.

[33]  E. Milotti,et al.  Experimental Observation of Optical Rotation Generated in Vacuum by a Magnetic Field , 2006 .

[34]  Henrik Koch,et al.  Calculation of frequency-dependent polarizabilities using coupled-cluster response theory , 1994 .

[35]  H. Tachikawa.  Ab initio MRSDCI calculations of the g-tensor components of [Cu(H2O)6]2+ complexes , 1996 .

[36]  H. Koch,et al.  Gauge invariance of the coupled cluster oscillator strength , 1998 .

[37]  J. Tomasi,et al.  Quantum mechanical continuum solvation models. , 2005, Chemical reviews.

[38]  Patrick Norman,et al.  Excited state properties through cubic response theory: polarizabilities of benzene and naphthalene , 1997 .

[39]  P. Jørgensen,et al.  Analytic ab initio calculations of coherent anti-Stokes Raman scattering (CARS). , 2009, Physical chemistry chemical physics : PCCP.

[40]  K. Dyall,et al.  Kramers' Restricted Closed Shell CCSD Theory , 1995 .

[41]  J. Gauss,et al.  Full configuration-interaction and coupled-cluster calculations of the indirect spin–spin coupling constant of BH , 2003 .

[42]  Micah L. Abrams,et al.  The problematic case of ( S )-methylthiirane: electronic circular dichroism spectra and optical rotatory dispersion , 2007 .

[43]  H. Koch,et al.  Analytical calculation of full configuration interaction response properties: Application to Be , 1991 .

[44]  K. Mikkelsen,et al.  A coupled-cluster solvent reaction field method , 1999 .

[45]  J. Pople,et al.  The dielectric constant of an imperfect non-polar gas , 1955 .

[46]  Jeppe Olsen,et al.  On the inherent divergence in the Møller-Plesset series. The neon atom — a test case , 1996 .

[47]  H. Ågren,et al.  Vibrational corrections to static and dynamic hyperpolarizabilities of pure liquids : Calculations on methanol , 1998 .

[48]  K. Kudin,et al.  Linear scaling density functional theory with Gaussian orbitals and periodic boundary conditions , 2000 .

[49]  Ana G. Petrovic,et al.  Intrinsic rotation and molecular structure. , 2003, Chirality.

[50]  J. Gauss,et al.  Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations. , 2009, The Journal of chemical physics.

[51]  Jerzy Leszczynski,et al.  Non-Linear Optical Properties of Matter , 2006 .

[52]  M. Head‐Gordon,et al.  Configuration interaction singles, time-dependent Hartree-Fock, and time-dependent density functional theory for the electronic excited states of extended systems , 1999 .

[53]  Larry McMurchie,et al.  CALCULATION OF INTEGRALS OVER AB INITIO PSEUDOPOTENTIALS , 1981 .

[54]  Christof Hättig,et al.  Implementation of RI-CC2 triplet excitation energies with an application to trans-azobenzene , 2002 .

[55]  P. Jørgensen,et al.  Erratum to: ``Coupled cluster calculations of Verdet constants'' [Chem. Phys. Lett. 281 (1997) 445] , 1998 .

[56]  J. Olsen,et al.  First-order nonadiabatic coupling matrix elements from multiconfigurational self-consistent-field response theory , 1992 .

[57]  Trygve Helgaker,et al.  Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling. , 2008, The Journal of chemical physics.

[58]  Andrew G. Taube,et al.  Improving upon CCSD(T): LambdaCCSD(T). II. Stationary formulation and derivatives. , 2008, The Journal of chemical physics.

[59]  Werner Kutzelnigg,et al.  r12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l , 1985 .

[60]  T. Daniel Crawford,et al.  Ab initio calculation of molecular chiroptical properties , 2006 .

[61]  W. Klopper,et al.  Coupled-cluster response theory with linear-r12 corrections: the CC2-R12 model for excitation energies. , 2006, The Journal of chemical physics.

[62]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[63]  Tom Ziegler,et al.  An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package , 1999 .

[64]  Jochen Schirmer,et al.  A consistent third-order propagator method for electronic excitation , 1999 .

[65]  M. Pecul,et al.  Density functional theory calculation of electronic circular dichroism using London orbitals , 2004 .

[66]  K. Ruud,et al.  Vibrational effects on electric and magnetic susceptibilities: application to the properties of the water molecule , 2000 .

[67]  K. Thomsen,et al.  Calculation of molecular one-electron properties using coupled Hartree-Fock methods , 1973 .

[68]  L Jensen,et al.  Finite lifetime effects on the polarizability within time-dependent density-functional theory. , 2005, The Journal of chemical physics.

[69]  V. Barone.  Structure, Magnetic Properties and Reactivities of Open-Shell Species From Density Functional and Self-Consistent Hybrid Methods , 1995 .

[70]  Jürgen Gauss,et al.  Quantitative prediction of gas-phase 19F nuclear magnetic shielding constants. , 2003, The Journal of chemical physics.

[71]  C. Hättig,et al.  Ab initio calculation of the refractivity and hyperpolarizability second virial coefficients of neon gas , 2003 .

[72]  Peter Pulay,et al.  Comparison of the boys and Pipek–Mezey localizations in the local correlation approach and automatic virtual basis selection , 1993, J. Comput. Chem..

[73]  R. Bartlett,et al.  A coupled cluster approach with triple excitations , 1984 .

[74]  Paweł Sałek,et al.  Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory. , 2007, The Journal of chemical physics.

[75]  R J Bartlett,et al.  Parallel implementation of electronic structure energy, gradient, and Hessian calculations. , 2008, The Journal of chemical physics.

[76]  W. Thiel,et al.  Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2 , 2010 .

[77]  A. Rizzo.  Birefringences: a challenge for both theory and experiment , 2003 .

[78]  Werner Kutzelnigg,et al.  Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities , 1982 .

[79]  Rodney J. Bartlett,et al.  Equation of motion coupled cluster method for electron attachment , 1995 .

[80]  Edward F. Valeev,et al.  Analysis of the errors in explicitly correlated electronic structure theory. , 2005, Physical chemistry chemical physics : PCCP.

[81]  P. Jørgensen.  Dispersion coefficients for second hyperpolarizabilities using coupled cluster cubic response theory , 1999 .

[82]  A. Rizzo,et al.  Ab initio study of interaction-induced NMR shielding constants in mixed rare gas dimers. , 2007, The Journal of chemical physics.

[83]  HamayaSatoru,et al.  Dirac–Hartree–Fock Perturbation Calculation of Magnetic Shielding Using the External Field-Dependent Restricted Magnetic Balance Condition , 2010 .

[84]  Russell M. Pitzer,et al.  Spin-Orbit Configuration Interaction Using the Graphical Unitary Group Approach and Relativistic Core Potential and Spin-Orbit Operators , 1999 .

[85]  H. Ågren,et al.  Ab initio study of coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) explosive , 2010 .

[86]  P. W. Langhoff,et al.  Aspects of Time-Dependent Perturbation Theory , 1972 .

[87]  Jörg Kussmann,et al.  A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels. , 2007, The Journal of chemical physics.

[88]  S. Sauer.  Second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes - SOPPA(CCSD): the polarizability and hyperpolarizability of , 1997 .

[89]  S. Sauer.  Theoretical estimates of the rotational g-factor, magnetizability and electric dipole moment of GaH , 1996 .

[90]  J. Pople,et al.  Electromagnetic properties of compressed gases , 1956 .

[91]  A. Auer,et al.  Ab initio study of molecular properties and decomposition products of 1-azidoalkynes-a challenge for experimentalists. , 2007, The journal of physical chemistry. A.

[92]  J. Kongsted,et al.  Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD. , 2010, The Journal of chemical physics.

[93]  A. Thakkar,et al.  Static polarizabilities and hyperpolarizabilities, and multipole moments for Cl2 and Br2. Electron correlation and molecular vibration effects , 1993 .

[94]  A. Buckingham.  Permanent and Induced Molecular Moments and Long‐Range Intermolecular Forces , 2007 .

[95]  Antonio Rizzo,et al.  The Cotton-Mouton effect in gases: Experiment and theory , 1997 .

[96]  John R. Sabin,et al.  On some approximations in applications of Xα theory , 1979 .

[97]  T Daniel Crawford,et al.  Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane. , 2004, The Journal of chemical physics.

[98]  P. Lazzeretti,et al.  Correlated and gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach , 2003 .

[99]  Y. Buslaev,et al.  Nuclear quadrupole resonance in inorganic chemistry , 1987 .

[100]  M. Wilczek,et al.  Nuclear magnetic dipole moments from NMR spectra , 2005 .

[101]  Prasad L Polavarapu,et al.  Optical rotation: recent advances in determining the absolute configuration. , 2002, Chirality.

[102]  K. Mikkelsen,et al.  Quadratic response of molecules in a nonequilibrium and equilibrium solvation model: Generalizations to include both singlet and triplet perturbations , 1999 .

[103]  Rodney J. Bartlett,et al.  The equation-of-motion coupled-cluster method: Excitation energies of Be and CO , 1989 .

[104]  Rodney J. Bartlett,et al.  Selection of the reduced virtual space for correlated calculations. An application to the energy and dipole moment of H2O , 1989 .

[105]  B. Champagne,et al.  Analytical time-dependent Hartree-Fock evaluation of the dynamic zero-point vibrationally averaged (ZPVA) first hyperpolarizability , 2003 .

[106]  M. Schütz,et al.  Periodic local Møller-Plesset second order perturbation theory method applied to molecular crystals: study of solid NH3 and CO2 using extended basis sets. , 2010, The Journal of chemical physics.

[107]  G. Scuseria,et al.  Analytical infrared intensities for periodic systems with local basis sets , 2008, 0802.3385.

[108]  F. Neese,et al.  Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches. , 2010, The journal of physical chemistry. A.

[109]  J. Gauss,et al.  Closed-shell coupled-cluster theory with spin-orbit coupling. , 2008, The Journal of chemical physics.

[110]  D. M. Bishop,et al.  Molecular vibrational and rotational motion in static and dynamic electric fields , 1990 .

[111]  Ove Christiansen,et al.  Cauchy moments and dispersion coefficients using coupled cluster linear response theory , 1997 .

[112]  M. Head‐Gordon,et al.  Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: theory and application to benzo[a]pyrene and chalcone , 1999 .

[113]  K. Ruud,et al.  An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra. , 2007, The Journal of chemical physics.

[114]  P. Jørgensen,et al.  Triplet excitation energies in the coupled cluster singles and doubles model using an explicit triplet spin coupled excitation space , 2000 .

[115]  D. M. Bishop,et al.  Vibrational corrections for some electric and magnetic properties of H2, N2, HF, and CO , 1994 .

[116]  R. Bartlett,et al.  Charge-transfer separability and size-extensivity in the equation-of-motion coupled cluster method: EOM-CCx. , 2011, The Journal of chemical physics.

[117]  J. Gauss,et al.  Radiative singlet–triplet transition properties from coupled-cluster response theory: The importance of the S0→T1 transition for the photodissociation of water at 193 nm , 2002 .

[118]  M. Yamaguchi,et al.  Calculation of hyperfine coupling constant by symmetry adapted cluster expansion configuration interaction theory. II. Anisotropic constants , 1990 .

[119]  K. Mikkelsen.  Correlated electronic structure nonlinear response methods for structured environments. , 2006, Annual review of physical chemistry.

[120]  Johannes Neugebauer,et al.  Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory. , 2007, The Journal of chemical physics.

[121]  Trond Saue,et al.  Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers , 2003 .

[122]  K. Wiberg,et al.  Conformational effects on optical rotation. 2-Substituted butanes. , 2005, The journal of physical chemistry. A.

[123]  H. Koch,et al.  Comment on “Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?” [J. Chem. Phys. 107, 10823 (1997)] , 1998 .

[124]  C. Hättig,et al.  Coupled cluster calculations of the frequency-dependent second hyperpolarizabilities of Ne, Ar, N2, and CH4 , 1998 .

[125]  B. Champagne,et al.  Bond length alternation effects on the static electronic polarizability and second hyperpolarizability of polyacetylene chains , 1999 .

[126]  K. Ruud,et al.  Vibrationally averaged magnetizabilities and rotational g tensors of the water molecule , 1998 .

[127]  R. Feynman.  Forces in Molecules , 1939 .

[128]  D. L. Bryce,et al.  Microwave spectroscopy and nuclear magnetic resonance spectroscopy--what is the connection? , 2003, Accounts of chemical research.

[129]  J. Leszczynski,et al.  QM/MM Studies of Light-responsive Biological Systems , 2021, Challenges and Advances in Computational Chemistry and Physics.

[130]  H. Quiney,et al.  Relativistic calculation of hyperfine and electron spin resonance parameters in diatomic molecules , 2002 .

[131]  J. Kussmann,et al.  Quantum-chemical simulation of solid-state NMR spectra: the example of a molecular tweezer host–guest complex , 2010 .

[132]  C. Puzzarini.  Ab initio characterization of XH3 (X = N,P). Part II. Electric, magnetic and spectroscopic properties of ammonia and phosphine , 2008 .

[133]  K. Ruud,et al.  Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants , 2008 .

[134]  N. Handy,et al.  Higher analytic derivatives , 1992 .

[135]  G. Aucar,et al.  Fully relativistic calculation of nuclear magnetic shieldings and indirect nuclear spin-spin couplings in group-15 and -16 hydrides , 2002 .

[136]  Matt Challacombe,et al.  Density matrix perturbation theory. , 2003, Physical review letters.

[137]  F. Neese,et al.  Calculation of Zero-Field Splittings, g-Values, and the Relativistic Nephelauxetic Effect in Transition Metal Complexes. Application to High-Spin Ferric Complexes. , 1998, Inorganic chemistry.

[138]  L. Visscher,et al.  On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties , 1999 .

[139]  G. Lushington.  Small Closed-Form CI Expansions for Electronic g-Tensor Calculations , 2000 .

[140]  Hess,et al.  Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators. , 1986, Physical review. A, General physics.

[141]  W. Klopper,et al.  Analytical nuclear gradients for the MP2-R12 method , 2007 .

[142]  H. Koch,et al.  Gauge invariant coupled cluster response theory , 1999 .

[143]  Graham R. Fleming,et al.  Chemical applications of ultrafast spectroscopy , 1986 .

[144]  Michael W. Schmidt,et al.  Spin-orbit coupling in molecules: Chemistry beyond the adiabatic approximation , 2003 .

[145]  P. Bouř,et al.  Explicit versus implicit solvent modeling of Raman optical activity spectra. , 2011, The journal of physical chemistry. B.

[146]  Ph. Durand,et al.  Regular Two-Component Pauli-Like Effective Hamiltonians in Dirac Theory , 1986 .

[147]  Trygve Helgaker,et al.  Hartree–Fock and Kohn–Sham atomic-orbital based time-dependent response theory , 2000 .

[148]  K. Ruud,et al.  Leading-order relativistic effects on nuclear magnetic resonance shielding tensors. , 2005, The Journal of chemical physics.

[149]  Jochen Schirmer,et al.  An efficient polarization propagator approach to valence electron excitation spectra , 1995 .

[150]  G. Scuseria,et al.  Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems. , 2006, The Journal of chemical physics.

[151]  P. Jørgensen,et al.  MAGNETIZABILITY OF HYDROCARBONS , 1994 .

[152]  K. Wiberg,et al.  Optical Activity of 1-Butene, Butane, and Related Hydrocarbons , 2004 .

[153]  A. Auer,et al.  Quantitative prediction of gas-phase (15)N and (31)P nuclear magnetic shielding constants. , 2010, The Journal of chemical physics.

[154]  E. Stahlberg,et al.  A graphical unitary group approach-based hybrid density functional theory multireference configuration interaction method , 2008 .

[155]  Vincenzo Barone,et al.  Solvent effect on vertical electronic transitions by the polarizable continuum model , 2000 .

[156]  M. Gell-Mann.  The interpretation of the new particles as displaced charge multiplets , 1956 .

[157]  R. Bartlett,et al.  A theoretical study of hyperfine coupling constants , 1994 .

[158]  J. Autschbach,et al.  Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory. , 2005, The Journal of chemical physics.

[159]  Seiichiro Ten-no,et al.  Explicitly correlated second order perturbation theory: introduction of a rational generator and numerical quadratures. , 2004, The Journal of chemical physics.

[160]  M. Böhm,et al.  On the influence of vibrational modes and intramolecular isomerization processes on the NMR parameters of bullvalene: A Feynman path integral – ab initio investigation , 2007 .

[161]  K. Mikkelsen,et al.  Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water , 2007 .

[162]  Antonio Rizzo,et al.  Ab initio study of the electric-field-gradient-induced birefringence of a polar molecule: CO , 2000 .

[163]  Jürgen Gauss,et al.  Calculation of excited-state properties using general coupled-cluster and configuration-interaction models. , 2004, The Journal of chemical physics.

[164]  S. Grimme,et al.  A COMBINATION OF KOHN-SHAM DENSITY FUNCTIONAL THEORY AND MULTI-REFERENCE CONFIGURATION INTERACTION METHODS , 1999 .

[165]  J. Olsen,et al.  AB INITIO DETERMINATIONS OF MAGNETIC CIRCULAR DICHROISM , 1999 .

[166]  N. H. Beebe,et al.  Simplifications in the generation and transformation of two‐electron integrals in molecular calculations , 1977 .

[167]  Henrik Koch,et al.  Coupled cluster response functions , 1990 .

[168]  C. Rizzo,et al.  The vacuum magnetic birefringence experiment : a test for quantum electrodynamics , 2011 .

[169]  H. Fukui,et al.  Dirac–Hartree–Fock Perturbation Calculation of Magnetic Shielding Using the External Field-Dependent Restricted Magnetic Balance Condition , 2010 .

[170]  P. Jørgensen,et al.  Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections , 2002 .

[171]  H. Ågren,et al.  The hypermagnetizability of molecular oxygen , 1997 .

[172]  Hans-Joachim Werner,et al.  Matrix-formulated direct multiconfiguration self-consistent field and multiconfiguration reference configuration-interaction methods , 2007 .

[173]  Poul Jo,et al.  Transition moments and dynamic polarizabilities in a second order polarization propagator approach , 1980 .

[174]  G. Aucar,et al.  Relativistic effects on the nuclear magnetic shieldings of rare-gas atoms and halogen in hydrogen halides within relativistic polarization propagator theory. , 2005, The Journal of chemical physics.

[175]  Kurt V. Mikkelsen,et al.  Linear response functions for coupled cluster/molecular mechanics including polarization interactions , 2003 .

[176]  Hui Li,et al.  Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation , 2009, J. Comput. Chem..

[177]  Valéry Weber,et al.  Linear scaling density matrix perturbation theory for basis-set-dependent quantum response calculations: an orthogonal formulation. , 2007, The Journal of chemical physics.

[178]  Walter Thiel,et al.  Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction. , 2008, The Journal of chemical physics.

[179]  Antonio Rizzo,et al.  The Cotton–Mouton effect of liquid water. Part II: The semi-continuum model , 1998 .

[180]  A. Barth,et al.  Theoretical core-level excitation spectra of N2 and CO by a new polarisation propagator method , 1985 .

[181]  Christof Hättig,et al.  CC2 excitation energy calculations on large molecules using the resolution of the identity approximation , 2000 .

[182]  B. Mennucci.  Hydrogen bond versus polar effects: an ab initio analysis on n --> pi* absorption spectra and N nuclear shieldings of diazines in solution. , 2002, Journal of the American Chemical Society.

[183]  J. Olsen,et al.  Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations , 2001 .

[184]  H. Ågren,et al.  Hydrogen Bonding to Tyrosyl Radical Analyzed by Ab Initio g-Tensor Calculations , 2000 .

[185]  Paweł Sałek,et al.  Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory. , 2006, The Journal of chemical physics.

[186]  Kenneth Ruud,et al.  Complex polarization propagator calculations of magnetic circular dichroism spectra. , 2008, The Journal of chemical physics.

[187]  Richard E. Stanton,et al.  Kinetic balance: A partial solution to the problem of variational safety in Dirac calculations , 1984 .

[188]  H. Ågren,et al.  Cubic response functions in the random phase approximation , 1995 .

[189]  J. S. Binkley,et al.  Electron correlation theories and their application to the study of simple reaction potential surfaces , 1978 .

[190]  Car,et al.  Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.

[191]  Ulf Ekström,et al.  Near-edge x-ray absorption and natural circular dichroism spectra of L-alanine: a theoretical study based on the complex polarization propagator approach. , 2007, The Journal of chemical physics.

[192]  R. Ditchfield,et al.  Molecular Orbital Theory of Magnetic Shielding and Magnetic Susceptibility , 1972 .

[193]  P. Wormer,et al.  Time‐dependent coupled Hartree–Fock calculations of multipole polarizabilities and dispersion interactions in van der Waals dimers consisting of He, H2, Ne, and N2 , 1983 .

[194]  Trygve Helgaker,et al.  Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O , 1990 .

[195]  John F. Stanton,et al.  Analytic second derivatives in high-order many-body perturbation and coupled-cluster theories: Computational considerations and applications , 2000 .

[196]  P. Jørgensen,et al.  Theoretical calculations of the magnetizability of some small fluorine-containing molecules using London atomic orbitals , 1994 .

[197]  J. Gauss,et al.  Analytic energy gradients in closed-shell coupled-cluster theory with spin-orbit coupling. , 2008, The Journal of chemical physics.

[198]  Mark R. Pederson,et al.  Magnetic anisotropy barrier for spin tunneling in Mn 12 O 12 molecules , 1999 .

[199]  Joel M. Bowman,et al.  Application of SCF-SI theory to vibrational motion in polyatomic molecules , 1979 .

[200]  Hans-Joachim Werner,et al.  Analytical energy gradients for internally contracted second-order multireference perturbation theory , 2003 .

[201]  Dennis R. Salahub,et al.  Nuclear magnetic resonance spin-spin coupling constants from density functional theory: Problems and results , 1996 .

[202]  Jürgen Gauss,et al.  Rovibrationally averaged nuclear magnetic shielding tensors calculated at the coupled‐cluster level , 1996 .

[203]  Jörg Kussmann,et al.  Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method. , 2011, The Journal of chemical physics.

[204]  M. Kaupp,et al.  A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equation. , 2008, The Journal of chemical physics.

[205]  P. Åstrand,et al.  Zero-point vibrational effects on optical rotation , 2001 .

[206]  A. Dalgarno,et al.  The time-dependent coupled Hartree-Fock approximation , 1966, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[207]  Dennis R. Salahub,et al.  Spin-orbit correction to NMR shielding constants from density functional theory , 1996 .

[208]  Valérie Vallet,et al.  A two-step uncontracted determinantal effective Hamiltonian-based SO–CI method , 2000 .

[209]  J. Komasa,et al.  Correlated calculations for the nuclear magnetic shieldings of CO and HCN , 1991 .

[210]  Trygve Helgaker,et al.  Hartree-Fock limit magnetizabilities from London orbitals , 1993 .

[211]  H. Ågren,et al.  Ab initio study of nonhomogeneous broadening of the zero-field splitting of triplet guest molecules in diluted glasses , 2003 .

[212]  R. E. Raab,et al.  Reconciliation of the forward scattering and wave theories of electric-field-gradient-induced birefringence , 2004 .

[213]  P. Jørgensen,et al.  Gauge-origin-independent coupled cluster singles and doubles calculation of magnetic circular dichroism of azabenzenes and phosphabenzene using London orbitals. , 2007, Journal of Physical Chemistry A.

[214]  S. Sauer,et al.  Experimental and Theoretical Estimates of the Rotational g Factor of AlH in the Electronic Ground State X1.SIGMA. , 1994 .

[215]  John Bentley,et al.  VOLUME POLARIZATION IN REACTION FIELD THEORY , 1998 .

[216]  J. Olsen,et al.  Spin polarization in restricted electronic structure theory : multiconfiguration self-consistent-field calculations of hyperfine coupling constants , 1992 .

[217]  T. Crawford,et al.  Gas phase optical rotation calculated from coupled cluster theory with zero-point vibrational corrections from density funcional theory. , 2009, Chirality.

[218]  J. Schirmer,et al.  Molecular K-shell excitation spectra in the relaxed-core Hartree-Fock approximation , 1992 .

[219]  K. Ruud,et al.  Analytic calculations of nonlinear mixed electric and magnetic frequency-dependent molecular properties using London atomic orbitals: Buckingham birefringence. , 2009, Physical chemistry chemical physics : PCCP.

[220]  M. Schütz,et al.  Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules , 2010 .

[221]  Fumihiko Aiga,et al.  Frequency‐dependent hyperpolarizabilities in the Mo/ller–Plesset perturbation theory , 1993 .

[222]  E. Milotti,et al.  New PVLAS results and limits on magnetically induced optical rotation and ellipticity in vacuum , 2007, 0706.3419.

[223]  M. Jaszuński,et al.  Gas-phase NMR measurements, absolute shielding scales, and magnetic dipole moments of 29Si and 73Ge nuclei. , 2006, The journal of physical chemistry. A.

[224]  A. D. Buckingham,et al.  Direct Method of Measuring Molecular Quadrupole Moments , 1959 .

[225]  J. Olsen,et al.  Excitation energies of H2O, N2 and C2 in full configuration interaction and coupled cluster theory , 1996 .

[226]  M. Pecul,et al.  The Ab Initio Calculation of Optical Rotation and Electronic Circular Dichroism , 2005 .

[227]  Improving the performance of direct coupled cluster analytical gradients algorithms , 2005 .

[228]  J. Gauss,et al.  Triple excitation effects in coupled-cluster calculations of indirect spin–spin coupling constants , 2001 .

[229]  N. Chetty,et al.  Measurement of the electric quadrupole moments of CO2 and OCS , 2011 .

[230]  Hess,et al.  Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations. , 1985, Physical review. A, General physics.

[231]  K. Ruud,et al.  Gauge-origin-independent magnetizabilities of solvated molecules using the polarizable continuum model. , 2005, The Journal of chemical physics.

[232]  H. Bolvin.  An alternative approach to the g-matrix: theory and applications. , 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

[233]  C. Hättig,et al.  Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties , 2010 .

[234]  Hiroshi Nakatsuji,et al.  Quasirelativistic theory for the magnetic shielding constant. I. Formulation of Douglas-Kroll-Hess transformation for the magnetic field and its application to atomic systems , 2003 .

[235]  K. Ruud,et al.  The importance of molecular vibrations: the sign change of the optical rotation of methyloxirane. , 2005, Angewandte Chemie.

[236]  T. Crawford,et al.  Ab initio optical rotatory dispersion and electronic circular dichroism spectra of (S)-2-chloropropionitrile. , 2006, The journal of physical chemistry. A.

[237]  Martin Head-Gordon,et al.  The analytical gradient of dual-basis resolution-of-the-identity second-order Møller–Plesset perturbation theory , 2007 .

[238]  Bernd Schimmelpfennig,et al.  The restricted active space (RAS) state interaction approach with spin-orbit coupling , 2002 .

[239]  Trygve Helgaker,et al.  Analytical calculation of nuclear magnetic resonance indirect spin–spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory , 2000 .

[240]  Michel Dupuis,et al.  Implementation of solvent reaction fields for electronic structure , 2002 .

[241]  N. Govind,et al.  Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems , 1999 .

[242]  P. Dirac.  Note on Exchange Phenomena in the Thomas Atom , 1930, Mathematical Proceedings of the Cambridge Philosophical Society.

[243]  K. Wiberg,et al.  Conformational effects on optical rotation. 3-substituted 1-butenes. , 2003, Journal of the American Chemical Society.

[244]  Sonia Coriani,et al.  State-of-the-art ab initio calculations of the molecular electric quadrupole moments of hydrogen fluoride , 2001 .

[245]  Trygve Helgaker,et al.  Quantitative quantum chemistry , 2008 .

[246]  E. V. Gromov,et al.  Core-level electronic spectra in ADC(2) approximation for polarization propagator: Carbon monoxide and nitrogen molecules , 2000 .

[247]  K. Mikkelsen,et al.  Nonlinear optical response properties of molecules in condensed phases using the coupled cluster/dielectric continuum or molecular mechanics methods , 2003 .

[248]  Kazuo Kitaura,et al.  Fully analytic energy gradient in the fragment molecular orbital method. , 2011, The Journal of chemical physics.

[249]  Mark A. Ratner,et al.  Self‐Consistent‐Field Methods for Vibrational Excitations in Polyatomic Systems , 2007 .

[250]  Jacopo Tomasi,et al.  A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics , 1997 .

[251]  J. Gauss,et al.  Equilibrium geometries of cyclic SiC3 isomers , 2001 .

[252]  R. Bartlett,et al.  Correlated calculations of molecular dynamic polarizabilities , 1997 .

[253]  Hideo Sekino,et al.  Coupled‐cluster calculations of indirect nuclear coupling constants: The importance of non‐Fermi contact contributions , 1994 .

[254]  H. Fukui,et al.  Erratum: “Calculation of nuclear magnetic shieldings using an analytically differentiated relativistic shielding formula” [J. Chem. Phys.123, 114102 (2005)] , 2006 .

[255]  V. Barone,et al.  Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: the Qx band of porphyrin as a case study. , 2008, The Journal of chemical physics.

[256]  F. Neese,et al.  Ab initio and coupled-perturbed density functional theory estimation of zero-field splittings in MnII transition metal complexes. , 2008, The journal of physical chemistry. A.

[257]  K. Ruud,et al.  The ab initio calculation of molecular electric, magnetic and geometric properties. , 2011, Physical chemistry chemical physics : PCCP.

[258]  M. Moldover,et al.  Ab Initio Values of the Thermophysical Properties of Helium as Standards , 2000, Journal of research of the National Institute of Standards and Technology.

[259]  Jacob Kongsted,et al.  Excited States in Solution through Polarizable Embedding , 2010 .

[260]  R. E. Raab,et al.  A new molecular theory of field gradient induced birefringence used for measuring electric quadrupole moments , 1991 .

[261]  D. M. Bishop,et al.  A perturbation method for calculating vibrational dynamic dipole polarizabilities and hyperpolarizabilities , 1991 .

[262]  Schirmer,et al.  Algebraic propagator approaches and intermediate-state representations. I. The biorthogonal and unitary coupled-cluster methods. , 1996, Physical review. A, Atomic, molecular, and optical physics.

[263]  Antonio Rizzo,et al.  On the electric field gradient induced birefringence and electric quadrupole moment of CO, N2O, and OCS , 2003 .

[264]  L. Visscher,et al.  The 4-component random phase approximation method applied to the calculation of frequency-dependent dipole polarizabilities , 1997 .

[265]  V. Rassolov,et al.  Lithium atom spin density from the Hiller-Sucher-Feinberg identity , 1994 .

[266]  Jeppe Olsen,et al.  Divergent behavior of Mo/ller–Plesset perturbation theory for molecular electric dipole and quadrupole moments , 1999 .

[267]  A. Avoird,et al.  Hartree–Fock–Slater–LCAO calculations on the Cu(II) bis(dithiocarbamate) complex; magnetic coupling parameters and optical spectrum , 1980 .

[268]  P. Jørgensen,et al.  First-order relativistic corrections to response properties: the hyperpolarizability of the Ne atom , 2004 .

[269]  K. Mikkelsen,et al.  Rovibrationally averaged magnetizability, rotational g factor, and indirect spin–spin coupling of the hydrogen fluoride molecule , 1999 .

[270]  K. Morokuma,et al.  Calculation of NMR Chemical Shifts in Carbohydrates with ONIOM: A Study of the Conformers of β-d-Glucopyranose , 2003 .

[271]  F. E. Jorge,et al.  Basis-set convergence of nuclear magnetic shielding constants in molecular HF and MP2 calculations , 2008 .

[272]  Yi Luo,et al.  Sign change of hyperpolarizabilities of solvated water , 1995 .

[273]  T. Daniel Crawford,et al.  Local correlation in coupled cluster calculations of molecular response properties , 2004 .

[274]  Theoretical study of K-shell excitations in formaldehyde , 1988 .

[275]  John F. Stanton,et al.  The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties , 1993 .

[276]  Jürgen Gauss,et al.  NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach , 2000 .

[277]  Zilvinas Rinkevicius,et al.  Density functional theory for hyperfine coupling constants with the restricted-unrestricted approach. , 2004, The Journal of chemical physics.

[278]  Roland Lindh,et al.  Analytic derivatives for the Cholesky representation of the two-electron integrals. , 2008, The Journal of chemical physics.

[279]  W. Kutzelnigg.  Perturbation theory of relativistic corrections , 1989 .

[280]  F. Neese,et al.  Spin−Spin Contributions to the Zero-Field Splitting Tensor in Organic Triplets, Carbenes and BiradicalsA Density Functional and Ab Initio Study , 2006 .

[281]  S. Grimme,et al.  An improved method for density functional calculations of the frequency-dependent optical rotation , 2002 .

[282]  Patrick Norman,et al.  Polarization propagator calculations of the polarizability tensor at imaginary frequencies and long-range interactions for the noble gases and n-alkanes , 2003 .

[283]  Poul Jørgensen,et al.  Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy , 1998 .

[284]  P. Bruna,et al.  Theoretical study of the electron–spin magnetic moment (g-tensor) of FCl− , 2000 .

[285]  J. Gauss,et al.  Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F2O , 1999 .

[286]  Christian Ochsenfeld,et al.  A convergence study of QM/MM isomerization energies with the selected size of the QM region for peptidic systems. , 2009, The journal of physical chemistry. A.

[287]  K. Morokuma,et al.  ONIOM as an efficient tool for calculating NMR chemical shielding constants in large molecules , 2000 .

[288]  V. Rassolov,et al.  New operators for electronic density calculation. I. Derivations and formal analysis , 1996 .

[289]  R. Bartlett.  The coupled-cluster revolution , 2010 .

[290]  F. Neese.  Sum‐over‐states based multireference ab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case study , 2004, Magnetic resonance in chemistry : MRC.

[291]  Andrew G. Taube,et al.  Frozen natural orbital coupled-cluster theory: forces and application to decomposition of nitroethane. , 2008, The Journal of chemical physics.

[292]  Yngve Öhrn,et al.  Dynamics of an atomic electron and its electromagnetic field in a cavity , 2005 .

[293]  P. Norman,et al.  Electric dipole polarizabilities and C6 dipole-dipole dispersion coefficients for sodium clusters and C60. , 2006, The Journal of chemical physics.

[294]  D. M. Bishop,et al.  Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations , 2001 .

[295]  Kazuo Kitaura,et al.  A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin. , 2011, The Journal of chemical physics.

[296]  Frank Neese,et al.  Correlated ab initio spin densities for larger molecules: orbital-optimized spin-component-scaled MP2 method. , 2010, The journal of physical chemistry. A.

[297]  S. Sauer,et al.  The vibrational and temperature dependence of the magnetic properties of the oxonium ion (H3O , 1994 .

[298]  Trygve Helgaker,et al.  Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin-Spin Coupling Constants , 1999 .

[299]  J. Olsen,et al.  C6 dispersion coefficients in multiconfiguration self‐consistent field linear response theory , 1990 .

[300]  J. Schirmer,et al.  Review of biorthogonal coupled cluster representations for electronic excitation , 2009, 0906.5513.

[301]  A. Buckingham,et al.  The effect of circularly polarized light on NMR spectra , 1997 .

[302]  Francesco A. Evangelista,et al.  Analytic gradients for Mukherjee's multireference coupled-cluster method using two-configurational self-consistent-field orbitals. , 2010, The Journal of chemical physics.

[303]  C. Hättig,et al.  Derivation of coupled cluster excited states response functions and multiphoton transition moments between two excited states as derivatives of variational functionals , 1998 .

[304]  Benoît Champagne,et al.  Relationship between static vibrational and electronic hyperpolarizabilities of π-conjugated push–pull molecules within the two-state valence-bond charge-transfer model , 1998 .

[305]  Antonio Rizzo,et al.  The Cotton-Mouton effect of liquid water. Part I: The dielectric continuum model , 1997 .

[306]  P. Lazzeretti,et al.  Assessment of the CTOCD-DZ method in a hierarchy of coupled cluster methods. , 2010, Physical chemistry chemical physics : PCCP.

[307]  J. Gauss,et al.  Direct perturbation theory in terms of energy derivatives: fourth-order relativistic corrections at the Hartree-Fock level. , 2011, The Journal of chemical physics.

[308]  Paul von Ragué Schleyer,et al.  Nucleus-Independent Chemical Shifts:  A Simple and Efficient Aromaticity Probe. , 1996, Journal of the American Chemical Society.

[309]  K. Mikkelsen,et al.  Two-photon absorption cross sections: an investigation of solvent effects. Theoretical studies on formaldehyde and water. , 2006, The Journal of chemical physics.

[310]  Uttam Sinha Mahapatra,et al.  A state-specific multi-reference coupled cluster formalism with molecular applications , 1998 .

[311]  S. Sauer,et al.  Calculations of Dipole and Quadrupole Polarizability Radial Functions for LiH and HF: A Comparison of Different Linear Response Methods , 2005 .

[312]  M. Gordon,et al.  Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations. , 2007, The Journal of chemical physics.

[313]  P. Åstrand,et al.  Zero-point vibrational effects on proton shieldings: functional-group contributions from ab initio calculations. , 2001, Journal of the American Chemical Society.

[314]  Fumio Hirata,et al.  Reference interaction site model self-consistent field study for solvation effect on carbonyl compounds in aqueous solution , 1994 .

[315]  E. I. Blount.  Formalisms of Band Theory , 1962 .

[316]  N. Chetty,et al.  Measurement of the electric quadrupole moment of N2O. , 2011, The Journal of chemical physics.

[317]  Karol Kowalski,et al.  Parallel computation of coupled-cluster hyperpolarizabilities. , 2009, The Journal of chemical physics.

[318]  Sonia Coriani,et al.  The molecular electric quadrupole moment of N2 , 1998 .

[319]  B. Kirtman,et al.  Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties , 2002 .

[320]  A. Dransfeld.  Isotope effects on nuclear magnetic shieldings calculated by including zero-point vibration corrections: the VMF approach , 2004 .

[321]  S. J. Cole,et al.  Towards a full CCSDT model for electron correlation , 1985 .

[322]  F. Neese,et al.  Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange , 2009 .

[323]  N. Chetty,et al.  Measurement of the electric quadrupole moment of CO. , 2011, The Journal of chemical physics.

[324]  P. Jørgensen,et al.  Basis set convergence and correlation effects in vibrational circular dichroism calculations using London atomic orbitals , 1994 .

[325]  Jens Oddershede,et al.  A coupled cluster polarization propagator method applied to CH , 1986 .

[326]  B. Champagne,et al.  Time-dependent Hartree–Fock schemes for analytical evaluation of the Raman intensities , 2001 .

[327]  R. Berger,et al.  Electroweak quantum chemistry for nuclear-magnetic-resonance-shielding constants: Impact of electron correlation , 2006 .

[328]  T. Kupka,et al.  From CCSD(T)/aug‐cc‐pVTZ‐J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations , 2011, Magnetic resonance in chemistry : MRC.

[329]  Cynthia J. Jameson.  Gas-phase NMR spectroscopy , 1991 .

[330]  J. Olsen,et al.  Dispersion coefficients for polarizabilities and first and second hyperpolarizabilities using full configuration interaction theory , 1999 .

[331]  Kerstin Andersson,et al.  Second-order perturbation theory with a CASSCF reference function , 1990 .

[332]  B. Ruscic,et al.  Hartree-Fock and density functional complete basis-set (CBS) predicted nuclear shielding anisotropy and shielding tensor components. , 2003, Solid state nuclear magnetic resonance.

[333]  A. D. Buckingham,et al.  The quadrupole moments of dipolar molecules , 1968 .

[334]  J. André,et al.  L'Étude Théorique Des Propriétés Conductrices Des Semi‐Conducteurs Organiques , 2010 .

[335]  John D. Watts,et al.  Iterative and non-iterative triple excitation corrections in coupled-cluster methods for excited electronic states: the EOM-CCSDT-3 and EOM-CCSD(T̃) methods , 1996 .

[336]  Mihály Kállay,et al.  Higher excitations in coupled-cluster theory , 2001 .

[337]  H. Koch,et al.  Origin invariant calculation of optical rotation without recourse to London orbitals , 2004 .

[338]  Paolo Lazzeretti,et al.  Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Density functional and coupled cluster theory. , 2007, The Journal of chemical physics.

[339]  B. Champagne,et al.  Analytical time-dependent Hartree–Fock schemes for the evaluation of the hyper-Raman intensities , 2002 .

[340]  G. Scuseria,et al.  An efficient finite field approach for calculating static electric polarizabilities of periodic systems , 2000 .

[341]  A. J. Sadlej,et al.  Molecular electric polarizabilities. Electronic-field-variant (EFV) gaussian basis set for polarizability calculations , 1977 .

[342]  J. Kongsted,et al.  How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models. , 2007, The journal of physical chemistry. A.

[343]  Mihály Kállay,et al.  Calculation of frequency-dependent polarizabilities using general coupled-cluster models , 2006 .

[344]  N. Handy,et al.  A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) , 2004 .

[345]  Jacob Kongsted,et al.  The polarizable embedding coupled cluster method. , 2011, Journal of Chemical Physics.

[346]  F. Neese.  Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling , 2009 .

[347]  P. Ehrenfest.  Bemerkung über die angenäherte Gültigkeit der klassischen Mechanik innerhalb der Quantenmechanik , 1927 .

[348]  Trygve Helgaker,et al.  Magnetizability and nuclear shielding constants of solvated water , 1996 .

[349]  Rodney J. Bartlett,et al.  Noniterative energy corrections through fifth-order to the coupled cluster singles and doubles method , 1998 .

[350]  S. Rettrup,et al.  Benchmarking second order methods for the calculation of vertical electronic excitation energies: valence and Rydberg states in polycyclic aromatic hydrocarbons. , 2009, The journal of physical chemistry. A.

[351]  G. Lushington,et al.  Multireference configuration interaction calculations of electronic g-tensors for NO2, H2O+, and CO+ , 1997 .

[352]  J. Kongsted,et al.  Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: applications to the shielding constants of N-methylacetamide. , 2011, The Journal of chemical physics.

[353]  J. Geertsen,et al.  Correlated calculations of the rotational g-tensor and origin independent magnetizability surface of BH , 1992 .

[354]  Jeppe Olsen,et al.  Surprising cases of divergent behavior in Mo/ller–Plesset perturbation theory , 1996 .

[355]  Jochen Schirmer,et al.  Beyond the random-phase approximation: A new approximation scheme for the polarization propagator , 1982 .

[356]  Tatiana Korona,et al.  Local CC2 electronic excitation energies for large molecules with density fitting. , 2006, The Journal of chemical physics.

[357]  Celestino Angeli,et al.  Introduction of n-electron valence states for multireference perturbation theory , 2001 .

[358]  J. Weller,et al.  Algebraic-diagrammatic construction propagator approach to molecular response properties , 2006 .

[359]  Antonio Rizzo,et al.  MCSCF calculations of Verdet constants , 1994 .

[360]  F. London,et al.  Théorie quantique des courants interatomiques dans les combinaisons aromatiques , 1937 .

[361]  B. Jansik,et al.  Theoretical pressure and dielectric second virial coefficients of CO–Ar , 2008 .

[362]  D. M. Bishop,et al.  Nonlinear response theory with relaxation: the first-order hyperpolarizability. , 2005, The Journal of chemical physics.

[363]  H. Koch,et al.  The effect of intermolecular interactions on the electric properties of helium and argon. III. Quantum statistical calculations of the dielectric second virial coefficients , 2002 .

[364]  J. Gauss,et al.  A new experimental absolute nuclear magnetic shielding scale for oxygen based on the rotational hyperfine structure of H(2)(17)O. , 2009, The Journal of chemical physics.

[365]  Mihály Kállay,et al.  A general state-selective multireference coupled-cluster algorithm , 2002 .

[366]  Henry Margenau,et al.  Theory of intermolecular forces , 1969 .

[367]  M. Bühl,et al.  The DFT route to NMR chemical shifts , 1999, J. Comput. Chem..

[368]  Mihály Kállay,et al.  Analytic evaluation of Raman intensities in coupled-cluster theory , 2007 .

[369]  M. Moldover,et al.  Polarizability of helium and gas metrology. , 2007, Physical review letters.

[370]  H. Ågren,et al.  Linear response calculations of electronic g-factors and spin-rotational coupling constants for diatomic molecules with a triplet ground state , 1998 .

[371]  K. Ruud,et al.  Analytic calculations of vibrational hyperpolarizabilities in the atomic orbital basis. , 2008, The journal of physical chemistry. A.

[372]  J. Gauss,et al.  Why benchmark-quality computations are needed to reproduce 1-adamantyl cation NMR chemical shifts accurately. , 2011, The journal of physical chemistry. A.

[373]  Julia E. Rice,et al.  The calculation of frequency‐dependent polarizabilities as pseudo‐energy derivatives , 1991 .

[374]  Kristian O. Sylvester-Hvid,et al.  Excited state polarizabilities in solution obtained by cubic response theory : Calculations on para-, ortho-, and meta-nitroaniline , 1998 .

[375]  Kenneth Ruud,et al.  The A and B terms of magnetic circular dichroism revisited. , 2008, The journal of physical chemistry. A.

[376]  Jürgen Gräfenstein,et al.  Nuclear magnetic resonance spin–spin coupling constants from coupled perturbed density functional theory , 2000 .

[377]  G. Scuseria,et al.  Analytic evaluation of energy gradients for the single, double and linearized triple excitation coupled-cluster CCSDT-1 wavefunction: Theory and applications , 1988 .

[378]  J. Gauss,et al.  Analytic energy gradients for the equation‐of‐motion coupled‐cluster method: Implementation and application to the HCN/HNC system , 1994 .

[379]  Christof Hättig,et al.  Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation , 2003 .

[380]  Kurt V. Mikkelsen,et al.  A multiconfiguration self‐consistent reaction field response method , 1994 .

[381]  E. Davidson,et al.  Calculation of hyperfine coupling constants , 1987 .

[382]  J. Olsen,et al.  Quadratic response functions in a second-order polarization propagator framework. , 2005, The journal of physical chemistry. A.

[383]  J. Kongsted,et al.  Linear response functions for a vibrational configuration interaction state. , 2006, The Journal of chemical physics.

[384]  P. Pyykkö.  Year-2008 nuclear quadrupole moments , 2008 .

[385]  J. Kongsted,et al.  Benchmarking SOPPA(CC2) for the calculation of indirect nuclear spin-spin coupling constants: Carbocycles , 2011 .

[386]  C. Hättig,et al.  Highly accurate CCSD(R12) and CCSD(F12) optical response properties using standard triple-zeta basis sets. , 2009, The Journal of chemical physics.

[387]  E. Davidson,et al.  Ab initio configuration interaction calculations of the hyperfine structure in small radicals , 1984 .

[388]  R. Bartlett,et al.  Accuracy of Computed 15 N Nuclear Magnetic Resonance Chemical Shifts , 2010 .

[389]  Peter Pulay,et al.  The local correlation treatment. II. Implementation and tests , 1988 .

[390]  Dmitrij Rappoport,et al.  Lagrangian approach to molecular vibrational Raman intensities using time-dependent hybrid density functional theory. , 2007, The Journal of chemical physics.

[391]  Caterina Benzi,et al.  Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory , 2004, Magnetic resonance in chemistry : MRC.

[392]  B. Lanyon,et al.  Towards quantum chemistry on a quantum computer. , 2009, Nature chemistry.

[393]  J. Olsen,et al.  Vibrational Raman optical activity calculations using London atomic orbitals , 1994 .

[394]  Hiroshi Nakatsuji,et al.  SPIN-ORBIT EFFECT ON THE MAGNETIC SHIELDING CONSTANT USING THE AB INITIO UHF METHOD , 1995 .

[395]  Trygve Helgaker,et al.  An efficient density-functional-theory force evaluation for large molecular systems. , 2010, The Journal of chemical physics.

[396]  Marvin Douglas,et al.  Quantum electrodynamical corrections to the fine structure of helium , 1971 .

[397]  Jörg Kussmann,et al.  Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory. , 2007, The Journal of chemical physics.

[398]  H. Nakatsuji,et al.  Quasirelativistic theory for the magnetic shielding constant. III. Quasirelativistic second-order Møller-Plesset perturbation theory and its application to tellurium compounds. , 2005, The Journal of chemical physics.

[399]  Anna I. Krylov,et al.  Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model , 2001 .

[400]  Ulf Ekström,et al.  X-ray absorption spectra from the resonant-convergent first-order polarization propagator approach , 2006 .

[401]  H. Nakatsuji,et al.  Calculation of isotropic hyperfine coupling constants by the symmetry adapted cluster expansion configuration interaction theory , 1988 .

[402]  J. Vaara,et al.  Magnetic field dependence of nuclear magnetic shielding in closed-shell atomic systems , 2003 .

[403]  Patrick Norman,et al.  Complex polarization propagator method for calculation of dispersion coefficients of extended pi-conjugated systems: the C6 coefficients of polyacenes and C60. , 2005, The Journal of chemical physics.

[404]  B. Schimmelpfennig,et al.  Electronic g-tensors obtained with the mean-field spin-orbit Hamiltonian , 2002 .

[405]  M. Malagoli,et al.  Molecular magnetic properties within continuous transformations of origin of the current density , 1995 .

[406]  M. Böhm,et al.  On the influence of nuclear fluctuations on calculated NMR shieldings of benzene and ethylene: a Feynman path integral–ab initio investigation* , 2002 .

[407]  K. Ruud,et al.  Vibrational corrections to indirect nuclear spin–spin coupling constants calculated by density-functional theory , 2003 .

[408]  K. Mikkelsen,et al.  Magnetizabilities and Nuclear Shielding Constants of the Fluoromethanes in the Gas Phase and Solution , 1996 .

[409]  H. Ågren,et al.  Few-states models for three-photon absorption. , 2004, The Journal of chemical physics.

[410]  S. Sauer.  Communication: Rotational g-factor and spin-rotation constant of CH+. , 2010, The Journal of chemical physics.

[411]  H. Ågren,et al.  Degenerate Perturbation Theory for Electronic g Tensors: Leading-Order Relativistic Effects. , 2008, Journal of chemical theory and computation.

[412]  Clifford E. Dykstra,et al.  Derivative Hartree—Fock theory to all orders , 1984 .

[413]  David Chandler,et al.  Optimized Cluster Expansions for Classical Fluids. II. Theory of Molecular Liquids , 1972 .

[414]  T. Helgaker,et al.  Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules. , 2009, Physical chemistry chemical physics : PCCP.

[415]  K. Wiberg,et al.  Effect of substituents and conformations on the optical rotations of cyclic oxides and related compounds. relationship between the anomeric effect and optical rotation. , 2007, The Journal of organic chemistry.

[416]  Tatiana Korona,et al.  Coupled cluster singles and doubles polarisation propagator accurate through the third order of Møller–Plesset theory , 2010 .

[417]  Tatiana Korona,et al.  Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting. , 2007, The Journal of chemical physics.

[418]  M. Papadopoulos,et al.  The correlation, relativistic, and vibrational contributions to the dipole moments, polarizabilities, and first and second hyperpolarizabilities of ZnS, CdS, and HgS , 1999 .

[419]  R. Bartlett,et al.  Response to “Comment on ‘Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?’ ” [J. Chem. Phys. 109, 3293 (1998)] , 1998 .

[420]  M. Pecul,et al.  Conformational Effects on the Optical Rotation of Alanine and Proline , 2004 .

[421]  T. Helgaker,et al.  The calculation of indirect nuclear spin-spin coupling constants in large molecules. , 2004, Chemistry.

[422]  M. Moldover.  Can a Pressure Standard be Based on Capacitance Measurements? , 1998, Journal of research of the National Institute of Standards and Technology.

[423]  A. Klamt.  Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena , 1995 .

[424]  Thomas Müller,et al.  High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density , 2001 .

[425]  Mihály Kállay,et al.  Calculation of frequency-dependent hyperpolarizabilities using general coupled-cluster models. , 2007, The Journal of chemical physics.

[426]  J. Olsen,et al.  Full configuration interaction benchmark calculations of first-order one-electron properties of BH and HF , 1999 .

[427]  Vincenzo Barone,et al.  Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation. , 2004, The Journal of chemical physics.

[428]  D. Chipman.  Simulation of volume polarization in reaction field theory , 1999 .

[429]  E. M. Loebl,et al.  Theoretical foundations of electron spin resonance , 1978 .

[430]  M. Levitt,et al.  Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. , 1976, Journal of molecular biology.

[431]  M. Quack,et al.  Multiconfiguration linear response approach to the calculation of parity violating potentials in polyatomic molecules , 2000 .

[432]  Gradients for the similarity transformed equation-of-motion coupled-cluster method , 1999 .

[433]  Sébastien Villaume,et al.  On circular dichroism and the separation between chromophore and chiral center: the near carbon K-edge X-ray absorption and circular dichroism spectra of noradrenaline and L-DOPA. , 2009, Chirality.

[434]  Daniel Kats,et al.  Local CC2 response method for triplet states based on Laplace transform: excitation energies and first-order properties. , 2010, The Journal of chemical physics.

[435]  K. Dyall.  An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian , 1994 .

[436]  T. J. Buckley,et al.  Reference Values of the Dielectric Constant of Natural Gas Components Determined with a Cross Capacitor , 2001 .

[437]  Guntram Rauhut,et al.  Analytical energy gradients for local coupled-cluster methods , 2001 .

[438]  M. Papadopoulos,et al.  Relativistic effects on interaction-induced electric properties of weakly interacting systems: The HF…AuH dimer , 2002 .

[439]  A. Klamt,et al.  COSMO : a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient , 1993 .

[440]  H. Schlegel,et al.  Dipole Moments, Polarizabilities, and Infrared Intensities Calculated with Electric Field Dependent Functions , 1994 .

[441]  Trygve Helgaker,et al.  Configuration-interaction energy derivatives in a fully variational formulation , 1989 .

[442]  Todd A. Keith,et al.  Calculation of magnetic response properties using atoms in molecules , 1992 .

[443]  Antonio Rizzo,et al.  Ab initio study of the two-photon circular dichroism in chiral natural amino acids. , 2007, The journal of physical chemistry. B.

[444]  Trygve Helgaker,et al.  A unified scheme for the calculation of differentiated and undifferentiated molecular integrals over solid-harmonic Gaussians. , 2007, Physical chemistry chemical physics : PCCP.

[445]  Trygve Helgaker,et al.  A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients , 2003 .

[446]  N. Handy,et al.  Higher analytic derivatives. I. A new implementation for the third derivative of the SCF energy , 1991 .

[447]  Chen,et al.  K-shell excitation of the water, ammonia, and methane molecules using high-resolution photoabsorption spectroscopy. , 1993, Physical review. A, Atomic, molecular, and optical physics.

[448]  Arnim Hellweg,et al.  Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states. , 2008, Physical chemistry chemical physics : PCCP.

[449]  Kurt V. Mikkelsen,et al.  The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories , 2002 .

[450]  O. Malkina,et al.  Relativistic four-component calculations of electronic g-tensors in the matrix Dirac–Kohn–Sham framework , 2010 .

[451]  T. Enevoldsen,et al.  Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD) , 1998 .

[452]  F. Neese,et al.  The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters. , 2010, The Journal of chemical physics.

[453]  E. Dalgaard.  Quadratic response functions within the time-dependent Hartree-Fock approximation , 1982 .

[454]  Patrick Norman,et al.  Electronic circular dichroism spectra from the complex polarization propagator. , 2007, The Journal of chemical physics.

[455]  M. Head‐Gordon,et al.  Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction. , 2009, Journal of chemical theory and computation.

[456]  Christel M. Marian,et al.  A mean-field spin-orbit method applicable to correlated wavefunctions , 1996 .

[457]  Roderick E. Wasylishen,et al.  A revised experimental absolute magnetic shielding scale for oxygen , 2002 .

[458]  W. Kutzelnigg,et al.  Møller-plesset calculations taking care of the correlation CUSP , 1987 .

[459]  Jacopo Tomasi,et al.  Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications , 1997 .

[460]  F. Neese.  Importance of direct spin-spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: a case study. , 2006, Journal of the American Chemical Society.

[461]  J. Hammond,et al.  Coupled-cluster dynamic polarizabilities including triple excitations. , 2008, The Journal of chemical physics.

[462]  K. Mikkelsen,et al.  Coupled cluster response theory for solvated molecules in equilibrium and nonequilibrium solvation , 1999 .

[463]  E. Milotti,et al.  Editorial Note: Experimental Observation of Optical Rotation Generated in Vacuum by a Magnetic Field [Phys. Rev. Lett.96, 110406 (2006)] , 2007 .

[464]  M. Malagoli,et al.  Calculation of molecular magnetic properties within the Landau gauge. , 1992 .

[465]  M. Pecul,et al.  Ab initio calculations of the NMR spectra of [1.1.1]propellane and bicyclo[1.1.1]pentane , 2001 .

[466]  Thomas Bondo Pedersen,et al.  Gauge invariant coupled cluster response theory using optimized nonorthogonal orbitals , 2001 .

[467]  K. Ruud,et al.  The effect of correlation on molecular magnetizabilities and rotational g tensors , 1997 .

[468]  F. Illas,et al.  Derivation of spin Hamiltonians from the exact Hamiltonian: Application to systems with two unpaired electrons per magnetic site , 2002 .

[469]  K. Dyall,et al.  Formulation and implementation of a relativistic unrestricted coupled-cluster method including noniterative connected triples , 1996 .

[470]  Trygve Helgaker,et al.  Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions. , 2004, The Journal of chemical physics.

[471]  K. Mikkelsen,et al.  Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide. , 2006, Journal of the American Chemical Society.

[472]  Poul Jørgensen,et al.  The second-order approximate coupled cluster singles and doubles model CC2 , 1995 .

[473]  H. Lischka,et al.  Analytic MRCI gradient for excited states: formalism and application to the n-π* valence- and n-(3s,3p) Rydberg states of formaldehyde , 2002 .

[474]  Ove Christiansen,et al.  Multiphoton transition moments and absorption cross sections in coupled cluster response theory employing variational transition moment functionals , 1998 .

[475]  J. Olsen,et al.  Orbital connections for perturbation-dependent basis sets , 1995 .

[476]  T. Helgaker,et al.  An electronic Hamiltonian for origin independent calculations of magnetic properties , 1991 .

[477]  Anna I Krylov,et al.  Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals. , 2006, Accounts of chemical research.

[478]  K. Fægri.  Relativistic Gaussian basis sets for the elements K – Uuo , 2001 .

[479]  Peter Pulay,et al.  Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations , 1990 .

[480]  D. Chong.  Completeness profiles of one-electron basis sets , 1995 .

[481]  Markus Reiher,et al.  Exact decoupling of the Dirac Hamiltonian. IV. Automated evaluation of molecular properties within the Douglas-Kroll-Hess theory up to arbitrary order. , 2006, The Journal of chemical physics.

[482]  Frank Neese,et al.  Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations. , 2005, The Journal of chemical physics.

[483]  Anna I Krylov,et al.  Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations. , 2005, The Journal of chemical physics.

[484]  G. Maroulis.  Accurate higher electric multipole moments for carbon monoxide , 2001 .

[485]  N. Bloembergen.  Nonlinear Optics (4th Edition) , 1996 .

[486]  Bruce A. Garett.  Molecular Light Scattering and Optical Activity, 2nd ed , 2005 .

[487]  M. Kaupp,et al.  Electronic g-Tensors of Semiquinones in Photosynthetic Reaction Centers. A Density Functional Study , 2004 .

[488]  I. Kassal,et al.  Quantum algorithm for molecular properties and geometry optimization. , 2009, The Journal of chemical physics.

[489]  K. Ruud,et al.  Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model. , 2010, The Journal of chemical physics.

[490]  G. Beylkin,et al.  Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree-Fock and density functional theory. , 2004, The Journal of chemical physics.

[491]  Philip J. Stephens,et al.  Magnetic Optical Activity , 1966 .

[492]  P. Jørgensen,et al.  Frequency-dependent second hyperpolarizabilities using coupled cluster cubic response theory , 1998 .

[493]  Andrew G. Taube,et al.  Frozen Natural Orbitals: Systematic Basis Set Truncation for Coupled-Cluster Theory , 2005 .

[494]  J. Olsen,et al.  The effect of intermolecular interactions on the electric properties of helium and argon. II. The dielectric, refractivity, Kerr, and hyperpolarizability second virial coefficients , 1999 .

[495]  K. Mikkelsen,et al.  Electric and magnetic properties of the nitroethene molecule , 1997 .

[496]  A. Rizzo,et al.  A STUDY OF THE EFFECT OF CIRCULARLY POLARIZED LIGHT ON NMR SPECTRA AND RELATED PROPERTIES OF CS2 , 1999 .

[497]  E. Milotti,et al.  New precise measurement of the Cotton-Mouton effect in helium , 2009 .

[498]  A. Köhn,et al.  Implementation of transition moments between excited states in the approximate coupled-cluster singles and doubles model. , 2008, The Journal of chemical physics.

[499]  Geoffrey L. D. Ritchie,et al.  Temperature dependence of electric field-gradient induced birefringence (Buckingham effect) and molecular quadrupole moment of N2. Comparison of experiment and theory , 2003 .

[500]  W. D. Allen,et al.  Optical activity in conformationally flexible molecules: a theoretical study of large-amplitude vibrational averaging in (R)-3-chloro-1-butene , 2009 .

[501]  B. Montgomery Pettitt,et al.  Application of an extended RISM equation to dipolar and quadrupolar fluids , 1982 .

[502]  H. Ågren,et al.  Ab initio calculations of zero-field splitting parameters , 2002 .

[503]  R. Moccia.  Variable bases in SCF MO calculations , 1970 .

[504]  Thomas Bondo Pedersen,et al.  Reduced scaling in electronic structure calculations using Cholesky decompositions , 2003 .

[505]  R. Bartlett,et al.  The inclusion of connected triple excitations in the equation‐of‐motion coupled‐cluster method , 1994 .

[506]  Kristian O. Sylvester-Hvid,et al.  Nonlinear optical response of molecules in a nonequilibrium solvation model , 1998 .

[507]  Trygve Helgaker,et al.  Optical rotation studied by density-functional and coupled-cluster methods , 2002 .

[508]  Christof Hättig,et al.  Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2) , 2005 .

[509]  Hideo Sekino,et al.  Frequency dependent nonlinear optical properties of molecules , 1986 .

[510]  Ian M. Mills,et al.  Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations. I , 1968 .

[511]  V. Rassolov,et al.  New operators for electronic density calculation. II. Application to hydrogen, first-row atoms, and first-row diatomic hydrides , 1996 .

[512]  Philip J. Stephens,et al.  Coupled-cluster calculations of optical rotation , 2003 .

[513]  H. Koch,et al.  Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function , 1994 .

[514]  Jörg Kussmann,et al.  Ab initio NMR spectra for molecular systems with a thousand and more atoms: a linear-scaling method. , 2004, Angewandte Chemie.

[515]  G. Lushington,et al.  THE ELECTRONIC G-TENSOR OF MGF : A COMPARISON OF ROHF AND MRD-CI LEVEL RESULTS , 1996 .

[516]  H. Fukui,et al.  Calculation of nuclear magnetic shieldings using an analytically differentiated relativistic shielding formula. , 2005, The Journal of chemical physics.

[517]  H. Ågren,et al.  Indirect nuclear spin–spin coupling constants from multiconfiguration linear response theory , 1992 .

[518]  S. Kirpekar,et al.  Nuclear spin–spin coupling in the acetylene isotopomers calculated from ab initio correlated surfaces for 1J(C, H), 1J(C, C), 2J(C, H), and 3J(H, H) , 2000 .

[519]  P. Gütlich,et al.  Spin Crossover— An Overall Perspective , 2005 .

[520]  Kenneth Ruud,et al.  Second- and third-order spin-orbit contributions to nuclear shielding tensors , 1999 .

[521]  Kazuya Ishimura,et al.  New parallel algorithm for MP2 energy gradient calculations , 2007, J. Comput. Chem..

[522]  T. Helgaker,et al.  A second-quantization approach to the analytical evaluation of response properties for perturbation-dependent basis sets , 1984 .

[523]  R. Bartlett,et al.  The full CCSDT model for molecular electronic structure , 1987 .

[524]  Trygve Helgaker,et al.  The quantum-chemical calculation of NMR indirect spin-spin coupling constants , 2008 .

[525]  Rollin A King,et al.  Coupled cluster methods including triple excitations for excited states of radicals. , 2005, The Journal of chemical physics.

[526]  Y. Kurogi,et al.  Calculation of nuclear spin–spin couplings. X. Analytical derivative method of perturbation energy , 2000 .

[527]  K. Ruud,et al.  MCSCF nuclear magnetic shieldings and spin-rotation constants of 17O in 16O 17O 16O and 17O 16O 16O , 1998 .

[528]  Ove Christiansen,et al.  A Lanczos-chain driven approach for calculating damped vibrational configuration interaction response functions. , 2010, The Journal of chemical physics.

[529]  G. Del Re,et al.  Self-Consistent-Field Tight-Binding Treatment of Polymers. I. Infinite Three-Dimensional Case , 1967 .

[530]  K. Morokuma,et al.  A NEW ONIOM IMPLEMENTATION IN GAUSSIAN98. PART I. THE CALCULATION OF ENERGIES, GRADIENTS, VIBRATIONAL FREQUENCIES AND ELECTRIC FIELD DERIVATIVES , 1999 .

[531]  T. Helgaker,et al.  Spin–spin coupling constants and triplet instabilities in Kohn–Sham theory , 2010 .

[532]  S. Sakaki,et al.  Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution. , 2009, The Journal of chemical physics.

[533]  G. Schatz,et al.  Theory and method for calculating resonance Raman scattering from resonance polarizability derivatives. , 2005, The Journal of chemical physics.

[534]  Abhik Ghosh,et al.  High-level ab initio calculations on the energetics of low-lying spin states of biologically relevant transition metal complexes: a first progress report. , 2003, Current opinion in chemical biology.

[535]  Jacopo Tomasi,et al.  Solvent effects on nuclear shieldings: continuum or discrete solvation models to treat hydrogen bond and polarity effects? , 2001 .

[536]  G. Shortley,et al.  The Theory of Atomic Spectra , 1935 .

[537]  Russell M. Pitzer,et al.  Spin‐orbit (core) and core potential integrals , 1991 .

[538]  P. Szalay,et al.  Analytic energy derivatives for coupled‐cluster methods describing excited states: General formulas and comparison of computational costs , 1995 .

[539]  Pekka Manninen,et al.  Methodological aspects in the calculation of parity-violating effects in nuclear magnetic resonance parameters. , 2007, The Journal of chemical physics.

[540]  Anna I Krylov,et al.  Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions. , 2005, The Journal of chemical physics.

[541]  Francesco A Evangelista,et al.  Analytic gradients for the state-specific multireference coupled cluster singles and doubles model. , 2009, The Journal of chemical physics.

[542]  R. Bartlett,et al.  A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples , 1982 .

[543]  C. Puzzarini.  An improved determination of the equilibrium structure and molecular properties of XBS and XCP (X = H, F, Cl) molecules from ab initio calculations , 2004 .

[544]  Emily A. Carter,et al.  Accurate ab initio energetics of extended systems via explicit correlation embedded in a density functional environment , 1998 .

[545]  J. Gauss,et al.  Polarizabilities of CO, N2, HF, Ne, BH, and CH+ from ab initio calculations: Systematic studies of electron correlation, basis set errors, and vibrational contributions , 1998 .

[546]  Rodney J. Bartlett,et al.  Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT , 2003 .

[547]  V. Barone,et al.  Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals. , 2004, Chemical reviews.

[548]  P Pulay,et al.  Local Treatment of Electron Correlation , 1993 .

[549]  B. Champagne,et al.  Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates , 2000 .

[550]  P. Malmqvist,et al.  Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2). , 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

[551]  Frederick R Manby,et al.  Analytical energy gradients for local second-order Møller-Plesset perturbation theory using density fitting approximations. , 2004, The Journal of chemical physics.

[552]  P. Jørgensen,et al.  Damped response theory description of two-photon absorption. , 2011, The Journal of chemical physics.

[553]  Patrick Norman,et al.  C6 dipole-dipole dispersion coefficients for the n-alkanes : Test of an additivity procedure , 2004 .

[554]  M. Gordon,et al.  Predicting shielding constants in solution using gauge invariant atomic orbital theory and the effective fragment potential method. , 2004, The Journal of chemical physics.

[555]  Trygve Helgaker,et al.  Geometrical derivatives and magnetic properties in atomic-orbital density-based Hartree-Fock theory , 2001 .

[556]  Michael W. Schmidt,et al.  Main Group Effective Nuclear Charges for Spin-Orbit Calculations , 1995 .

[557]  Kenneth Ruud,et al.  Quadratic response calculations of the electronic spin-orbit contribution to nuclear shielding tensors , 1998 .

[558]  P. Löwdin.  On the Non‐Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals , 1950 .

[559]  J. Kongsted,et al.  Approximate Inclusion of Triple Excitations in Combined Coupled Cluster/Molecular Mechanics: Calculations of Electronic Excitation Energies in Solution for Acrolein, Water, Formamide, and N-Methylacetamide. , 2010, Journal of chemical theory and computation.

[560]  Feng Long Gu,et al.  Extension of the Genkin and Mednis treatment for dynamic polarizabilities and hyperpolarizabilities of infinite periodic systems. I. Coupled perturbed Hartree–Fock theory , 2000 .

[561]  Poul Jørgensen,et al.  Quasienergy formulation of damped response theory. , 2009, The Journal of chemical physics.

[562]  Raffaele Resta,et al.  MACROSCOPIC POLARIZATION IN CRYSTALLINE DIELECTRICS : THE GEOMETRIC PHASE APPROACH , 1994 .

[563]  F. Hirata,et al.  Solvation dynamics of benzonitrile excited state in polar solvents: A time-dependent reference interaction site model self-consistent field approach , 1999 .

[564]  U. Rothlisberger,et al.  Nuclear magnetic resonance chemical shifts from hybrid DFT QM/MM calculations , 2004 .

[565]  K. Ruud,et al.  Spin–spin coupling constants in C2H2 , 2001 .

[566]  Shigeyoshi Sakaki,et al.  Comparison of electronic structure theories for solvated molecules: RISM-SCF versus PCM , 2004 .

[567]  K. Ruud,et al.  Perturbational ab initio calculations of relativistic contributions to nuclear magnetic resonance shielding tensors , 2003 .

[568]  H. Ågren,et al.  Multi-Photon Absorption of Molecules , 2005 .

[569]  S. Epstein.  Gauge invariance, current conservation, and GIAO's , 1973 .

[570]  Dage Sundholm,et al.  Ab initio determination of the induced ring current in aromatic molecules , 1999 .

[571]  Joel S. Miller,et al.  Magnetism: Molecules to Materials V , 2001 .

[572]  W. Klopper,et al.  Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Møller-Plesset Level , 2010 .

[573]  Mihály Kállay,et al.  Gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster level. , 2007, The Journal of chemical physics.

[574]  Linear response CC2 triplet excitation energies , 2000 .

[575]  Kenneth Ruud,et al.  A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets. , 2008, The Journal of chemical physics.

[576]  G. Feinberg,et al.  New techniques for evaluating parity-conserving and parity-violating contact interactions. [Wave functions] , 1978 .

[577]  S. Karna,et al.  Frequency dependent nonlinear optical properties of molecules: Formulation and implementation in the HONDO program , 1991 .

[578]  V. McKoy,et al.  Nonempirical Calculations on Excited States: The Ethylene Molecule , 1967 .

[579]  Otto.  Calculation of the polarizability and hyperpolarizabilities of periodic quasi-one-dimensional systems. , 1992, Physical review. B, Condensed matter.

[580]  J. Olsen,et al.  A numerically stable orbital connection for the calculation of analytical Hessians using perturbation-dependent basis sets , 1995 .

[581]  D. Budil,et al.  Ab initio calculations of electric field effects on the g-tensor of a nitroxide radical , 2001 .

[582]  J. Olsen,et al.  Linear and nonlinear response functions for an exact state and for an MCSCF state , 1985 .

[583]  Juha Vaara,et al.  Theory and computation of nuclear magnetic resonance parameters. , 2007, Physical chemistry chemical physics : PCCP.

[584]  A. Bandrauk,et al.  Structure and dynamics of electronic excited states , 1999 .

[585]  K. Ruud,et al.  Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals , 2011 .

[586]  Frank Neese,et al.  Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory. , 2007, The Journal of chemical physics.

[587]  B. Kirtman,et al.  Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules , 2003 .

[588]  H. Ågren,et al.  A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities , 2005 .

[589]  Mihály Kállay,et al.  Computing coupled-cluster wave functions with arbitrary excitations , 2000 .

[590]  J. André,et al.  Etude théorique d'une chaine polyénique infinie par la méthode LCAO-SCF-CO , 1967 .

[591]  M. Gerloch,et al.  Paramagnetic properties of unsymmetrical transition-metal complexes , 1975 .

[592]  Jochen Autschbach,et al.  Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation. , 2004, The Journal of chemical physics.

[593]  W. Bartkowiak,et al.  Solvent effect on static vibrational and electronic contribution of first-order hyperpolarizability of π-conjugated push–pull molecules: quantum-chemical calculations , 2000 .

[594]  K. Ruud,et al.  Gauge-origin independent multiconfigurational self-consistent-field theory for vibrational circular dichroism , 1993 .

[595]  M. Karplus,et al.  Molecular Properties from Combined QM/MM Methods. 2. Chemical Shifts in Large Molecules , 2000 .

[596]  R. E. Raab,et al.  Measurement of the electric quadrupole moments of CO2, CO, N2, Cl2 and BF3 , 1998 .

[597]  M. Jaszuński,et al.  NMR shielding constants in BF(3) and magnetic dipole moments of (11)B and (10)B nuclei. , 2009, The Journal of chemical physics.

[598]  J. Gauss,et al.  Relativistic corrections to electrical first-order properties using direct perturbation theory. , 2008, The Journal of chemical physics.

[599]  J. Autschbach,et al.  Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory. , 2007, The Journal of chemical physics.

[600]  P. Jørgensen,et al.  Dispersion coefficients for first hyperpolarizabilities using coupled cluster quadratic response theory , 1998 .

[601]  T. Helgaker,et al.  A second-quantization framework for the unified treatment of relativistic and nonrelativistic molecular perturbations by response theory. , 2006, The Journal of chemical physics.

[602]  Daniel M. Chipman,et al.  Charge penetration in dielectric models of solvation , 1997 .

[603]  Antonio Rizzo,et al.  Jones birefringence in gases: Ab initio electron correlated results for atoms and linear molecules , 2003 .

[604]  Patrizia Calaminici,et al.  Robust and efficient density fitting. , 2009, The Journal of chemical physics.

[605]  J. Gauss,et al.  Calculation of spin-current densities using gauge-including atomic orbitals , 2004 .

[606]  J. Kongsted,et al.  Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches , 2010 .

[607]  M. Frisch,et al.  Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields , 1994 .

[608]  H. Ågren,et al.  Solvent effects on optically detected magnetic resonance in triplet spin labels , 2003 .

[609]  J. Linderberg,et al.  Propagators in Quantum Chemistry: Linderberg/Quantum Chemistry , 2005 .

[610]  Bartolomeo Civalleri,et al.  Hartree–Fock geometry optimisation of periodic systems with the Crystal code , 2001 .

[611]  Michael J. Frisch,et al.  Toward a systematic molecular orbital theory for excited states , 1992 .

[612]  Christian Silvio Pomelli,et al.  Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model , 1998 .

[613]  C. Toro,et al.  Two-photon absorption circular dichroism: a new twist in nonlinear spectroscopy. , 2010, Chemistry.

[614]  Debashis Mukherjee,et al.  A response-function approach to the direct calculation of the transition-energy in a multiple-cluster expansion formalism , 1979 .

[615]  Jerzy Leszczynski,et al.  Non-linear optical properties of matter : from molecules to condensed phases , 2006 .

[616]  N. Handy,et al.  Higher analytic derivatives. II. The fourth derivative of self‐consistent‐field energy , 1991 .

[617]  T. Crawford,et al.  On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution. , 2009, The Journal of chemical physics.

[618]  B. Champagne,et al.  TDHF Evaluation of the Dipole-Quadrupole Polarizability and Its Geometrical Derivatives. , 2005, Journal of chemical theory and computation.

[619]  Jacob Kongsted,et al.  Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method. , 2006, The Journal of chemical physics.

[620]  Trygve Helgaker,et al.  Multiple basis sets in calculations of triples corrections in coupled-cluster theory , 1997 .

[621]  Kenneth Ruud,et al.  Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models. , 2007, The Journal of chemical physics.

[622]  B. Ruscic,et al.  Toward Hartree-Fock and density functional complete basis set predicted NMR parameters. , 2002 .

[623]  A. Rizzo,et al.  David Bishop's approach to vibrational dynamic contributions to molecular properties: Application to Jones and magnetoelectric birefringences in diatomic molecules , 2011 .

[624]  H. Ågren,et al.  Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model. , 2005, The Journal of chemical physics.

[625]  F. Aiga,et al.  Higher‐order response theory based on the quasienergy derivatives: The derivation of the frequency‐dependent polarizabilities and hyperpolarizabilities , 1993 .

[626]  Trygve Helgaker,et al.  Analytical calculation of MCSCF dipole‐moment derivatives , 1986 .

[627]  G. Scuseria,et al.  Efficient evaluation of analytic vibrational frequencies in Hartree-Fock and density functional theory for periodic nonconducting systems. , 2007, The Journal of chemical physics.

[628]  A. B. Alekseyev,et al.  Comparison of spin-orbit configuration interaction methods employing relativistic effective core potentials for the calculation of zero-field splittings of heavy atoms with a 2Po ground state , 1998 .

[629]  P. Åstrand,et al.  An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules , 2000 .

[630]  K. Hirao,et al.  Energies and Dipole Moments of Excited States of Ozone and Ozone Radical Cation Using Fock Space Multireference Coupled-Cluster Analytical Response Approach , 2003 .

[631]  P. Jørgensen,et al.  Higher molecular-deformation derivatives of the configuration-interaction energy , 1984 .

[632]  Ingvar Lindgren,et al.  Diagonalisation of the Dirac Hamiltonian as a basis for a relativistic many-body procedure , 1986 .

[633]  H. Koch,et al.  Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties , 1998 .

[634]  Lucas Visscher,et al.  Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions , 1997 .

[635]  Poul Jørgensen,et al.  Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies , 1996 .

[636]  B. Champagne,et al.  Determination of ab initio polarizabilities of polymers: Application to polyethylene and polysilane , 1992 .

[637]  Benedetta Mennucci,et al.  New applications of integral equations methods for solvation continuum models: ionic solutions and liquid crystals , 1998 .

[638]  Branislav Jansík,et al.  Linear scaling coupled cluster method with correlation energy based error control. , 2010, The Journal of chemical physics.

[639]  T. Saue.  Spin-Interactions and the Non-relativistic Limit of Electrodynamics , 2005 .

[640]  F. Neese,et al.  Multireference ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidases. , 2010, The journal of physical chemistry. B.

[641]  Luca Frediani,et al.  Excitation energies in solution: the fully polarizable QM/MM/PCM method. , 2011, The journal of physical chemistry. B.

[642]  R. King.  On the accuracy of computed excited-state dipole moments. , 2008, The journal of physical chemistry. A.

[643]  H. Nakatsuji,et al.  Quasirelativistic theory for magnetic shielding constants. II. Gauge-including atomic orbitals and applications to molecules , 2003 .

[644]  Roberto Dovesi,et al.  The calculation of static polarizabilities of 1‐3D periodic compounds. the implementation in the crystal code , 2008, J. Comput. Chem..

[645]  Frank Neese,et al.  First-principles calculations of zero-field splitting parameters. , 2006, The Journal of chemical physics.

[646]  J. Gauss,et al.  Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian. , 2011, The Journal of chemical physics.

[647]  C. Lim,et al.  Polarization-consistent versus correlation-consistent basis sets in predicting molecular and spectroscopic properties. , 2007, The journal of physical chemistry. A.

[648]  Trygve Helgaker,et al.  Molecular Hessians for large‐scale MCSCF wave functions , 1986 .

[649]  P. Jørgensen,et al.  An Atomic-Orbital-Based Lagrangian Approach for Calculating Geometric Gradients of Linear Response Properties , 2010 .

[650]  Hélène Bolvin,et al.  Theoretical determination of the excited states and of g-factors of the Creutz-Taube ion, [(NH3)5-Ru-pyrazine-Ru-(NH3)5]5+. , 2007, Inorganic chemistry.

[651]  M. Gordon,et al.  Solvent effects on optical properties of molecules: a combined time-dependent density functional theory/effective fragment potential approach. , 2008, The Journal of chemical physics.

[652]  Gustavo E. Scuseria,et al.  A redundant internal coordinate algorithm for optimization of periodic systems , 2001 .

[653]  Noriyuki Minezawa,et al.  Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: application to solvatochromic shift calculations. , 2007, The Journal of chemical physics.

[654]  R. E. Raab,et al.  Multipole solution for the macroscopic electromagnetic boundary conditions at a vacuum—dielectric interface , 2000, Proceedings of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences.

[655]  A closed-shell coupled-cluster treatment of the Breit-Pauli first-order relativistic energy correction. , 2004, The Journal of chemical physics.

[656]  S. Schmitt,et al.  Zero-field splittings from density functional calculations: analysis and improvement of known methods. , 2011, The Journal of chemical physics.

[657]  C. B. Nielsen,et al.  Two-photon absorption cross sections: an investigation of the accuracy of calculated absolute and relative values. , 2006, The Journal of chemical physics.

[658]  M. Head‐Gordon,et al.  A fifth-order perturbation comparison of electron correlation theories , 1989 .

[659]  P. Norman,et al.  Quadratic response functions in the time-dependent four-component Hartree-Fock approximation. , 2004, The Journal of chemical physics.

[660]  Tatiana Korona,et al.  One-electron properties and electrostatic interaction energies from the expectation value expression and wave function of singles and doubles coupled cluster theory. , 2006, The Journal of chemical physics.

[661]  J. Geertsen,et al.  Second-order polarization propagator calculations of indirect nuclear spin-spin coupling tensors in the water molecule , 1984 .

[662]  H. Ågren,et al.  The Cotton–Mouton effect of gaseous CO2, N2O, OCS, and CS2. A cubic response multiconfigurational self-consistent field study , 2001 .

[663]  C. Hättig,et al.  Density dependence of electric properties of binary mixtures of inert gases , 2006 .

[664]  M. Sternheim.  SECOND-ORDER EFFECTS OF NUCLEAR MAGNETIC FIELDS , 1962 .

[665]  H. Ågren,et al.  Response theory calculations of two-photon circular dichroism , 2005 .

[666]  L. Rosenfeld.  Quantenmechanische Theorie der natürlichen optischen Aktivität von Flüssigkeiten und Gasen , 1929 .

[667]  H. Maeda,et al.  Relativistic calculation of nuclear magnetic shielding tensor including two-electron spin-orbit interactions. , 2006, The Journal of chemical physics.

[668]  O. Malkina,et al.  Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals. , 2010, The Journal of chemical physics.

[669]  Ove Christiansen,et al.  A SECOND-ORDER DOUBLES CORRECTION TO EXCITATION ENERGIES IN THE RANDOM-PHASE APPROXIMATION , 1998 .

[670]  Trygve Helgaker,et al.  A numerically stable procedure for calculating Møller-Plesset energy derivatives, derived using the theory of Lagrangians , 1989 .

[671]  Kenneth Ruud,et al.  Arbitrary-Order Density Functional Response Theory from Automatic Differentiation. , 2010, Journal of chemical theory and computation.

[672]  D. Sundholm.  Numerical multiconfigurational Hartree–Fock calculations of spin and charge densities using the Hiller–Sucher–Feinberg operator identity , 1995 .

[673]  Sriram Krishnamoorthy,et al.  Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer. , 2010, The Journal of chemical physics.

[674]  K. Mikkelsen,et al.  A CC2 dielectric continuum model and a CC2 molecular mechanics model , 2003 .

[675]  K. Mikkelsen,et al.  Cubic nonlinear optical response of a molecule in an inhomogeneous solvation environment: A response theory formalism , 2001 .

[676]  P. Polavarapu.  Protocols for the analysis of theoretical optical rotations. , 2006, Chirality.

[677]  A. Rizzo,et al.  Investigation of electric-field-gradient-induced birefringence in H2 and D2 , 2007 .

[678]  Stefan Grimme,et al.  Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra , 2003 .

[679]  Kurt V. Mikkelsen,et al.  Molecular Response Method for Solvated Molecules in Nonequilibrium Solvation , 1996 .

[680]  P. Wipf,et al.  Contribution of a solute's chiral solvent imprint to optical rotation. , 2007, Angewandte Chemie.

[681]  Benedetta Mennucci,et al.  How to model solvation of peptides? Insights from a quantum mechanical and molecular dynamics study of N-methylacetamide. 2. 15N and 17O nuclear shielding in water and in acetone. , 2005, The journal of physical chemistry. B.

[682]  R. Cammi.  Coupled‐cluster theories for the polarizable continuum model. II. Analytical gradients for excited states of molecular solutes by the equation of motion coupled‐cluster method , 2010 .

[683]  Wenli Zou,et al.  Development and application of the analytical energy gradient for the normalized elimination of the small component method. , 2011, The Journal of chemical physics.

[684]  Benoît Champagne,et al.  Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and Hyperpolarizabilities of Conjugated Oligomers: An Ab Initio Investigation of Polyacetylene Chains , 1998 .

[685]  Trygve Helgaker,et al.  Basis-set convergence of the molecular electric dipole moment , 1999 .

[686]  Robert Moszynski,et al.  Time-Independent Coupled-Cluster Theory of the Polarization Propagator , 2005 .

[687]  A. D. McLACHLAN,et al.  Time-Dependent Hartree—Fock Theory for Molecules , 1964 .

[688]  P. Pyykkö,et al.  How Do Spin–Orbit-Induced Heavy-Atom Effects on NMR Chemical Shifts Function? Validation of a Simple Analogy to Spin–Spin Coupling by Density Functional Theory (DFT) Calculations on Some Iodo Compounds , 1998 .

[689]  J. L. Whitten,et al.  Coulombic potential energy integrals and approximations , 1973 .

[690]  H. Ågren,et al.  Origin invariant approaches to the calculation of two-photon circular dichroism. , 2006, The Journal of chemical physics.

[691]  Manabu Oumi,et al.  Quasidegenerate second-order perturbation corrections to single-excitation configuration interaction , 1999 .

[692]  J. Gauss,et al.  Coupled-cluster calculations of spin-rotation constants , 1997 .

[693]  W. C. Ermler,et al.  Ab initio determination of americium ionization potentials , 2000 .

[694]  R. Amos.  Dipole moment derivatives of H2O and H2S , 1984 .

[695]  P. Lazzeretti.  Magnetic properties of a molecule in non-uniform magnetic field , 1993 .

[696]  Antonio Rizzo,et al.  COUPLED CLUSTER INVESTIGATION OF THE ELECTRIC-FIELD-GRADIENT-INDUCED BIREFRINGENCE OF H2, N2, C2H2, AND CH4 , 1998 .

[697]  P. Jørgensen,et al.  Frequency-dependent first hyperpolarizabilities using coupled cluster quadratic response theory , 1997 .

[698]  Radovan Bast,et al.  4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds , 2009 .

[699]  Trygve Helgaker,et al.  Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory. , 2009, The Journal of chemical physics.

[700]  P. Jørgensen,et al.  Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories. , 2009, Journal of chemical theory and computation.

[701]  H. Ågren,et al.  Ab initio calculations of three-photon absorption , 2003 .

[702]  Benny G. Johnson,et al.  THE CONTINUOUS FAST MULTIPOLE METHOD , 1994 .

[703]  R. Bartlett,et al.  Spin density of radicals by finite field many‐body methods , 1985 .

[704]  K. Mikkelsen,et al.  Full CI calculations of the magnetizability and rotational g factor of the hydrogen molecule , 1996 .

[705]  John D. Watts,et al.  Economical triple excitation equation-of-motion coupled-cluster methods for excitation energies , 1995 .

[706]  J. Almlöf,et al.  Integral approximations for LCAO-SCF calculations , 1993 .

[707]  J. Gauss,et al.  Analytic gradients for the coupled-cluster singles, doubles, and triples (CCSDT) model , 2002 .

[708]  J. Gauss,et al.  Critical analysis of the spin-rotation constants of CF2 and CCl2: A theoretical investigation , 2005 .

[709]  M. Papadopoulos,et al.  Vibrational corrections to electric properties of relativistic molecules: The coinage metal hydrides , 2001 .

[710]  R. E. Raab,et al.  Forward scattering theory of electric-field-gradient-induced birefringence , 2003 .

[711]  Olav Vahtras,et al.  Magnetic phosphorescence of molecular oxygen. A study of the b1Σg+-X3Σg− transition probability using multiconfiguration response theory , 1996 .

[712]  P. Jørgensen,et al.  Ab initio study of magnetochiral birefringence , 2002 .

[713]  H. Monkhorst,et al.  Some aspects of the time-dependent coupled-cluster approach to dynamic response functions , 1983 .

[714]  F. Neese.  Metal and ligand hyperfine couplings in transition metal complexes: The effect of spin-orbit coupling as studied by coupled perturbed Kohn-Sham theory , 2003 .

[715]  R. Bartlett,et al.  First calculations of 15N-15N J values and new calculations of chemical shifts for high nitrogen systems: a comment on the long search for HN5 and its pentazole anion. , 2009, The journal of physical chemistry. A.

[716]  Frank Neese,et al.  Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method. , 2010, Journal of chemical theory and computation.

[717]  D. M. Bishop,et al.  Calculations of magnetic properties. IV. Electron‐correlated magnetizabilities and rotational g factors for nine small molecules , 1994 .

[718]  K. Pierloot,et al.  Multiconfigurational g tensor calculations as a probe for the covalency of the copper-ligand bonds in copper(II) complexes: [CuCl4]2-, [Cu(NH3)4]2+, and plastocyanin. , 2008, The journal of physical chemistry. A.

[719]  Sonia Coriani,et al.  On the molecular electric quadrupole moment of C2H2 , 1999 .

[720]  J. Gauss,et al.  The rotational gas-phase spectrum of trans- and cis-HSSOH at 100 GHz , 2009 .

[721]  Ove Christiansen,et al.  Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene , 2000 .

[722]  Andrew G. Taube,et al.  Improving upon CCSD(T): LambdaCCSD(T). I. Potential energy surfaces. , 2008, The Journal of chemical physics.

[723]  F. Hirata,et al.  NMR chemical shifts in solution: a RISM-SCF approach , 2000 .

[724]  A. van der Avoird,et al.  Density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effects , 1997 .

[725]  K. Ruud,et al.  Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results. , 2010, The Journal of chemical physics.

[726]  Anna I Krylov,et al.  Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene. , 2004, The Journal of chemical physics.

[727]  J. Olsen,et al.  A determinantal approach to spin-orbit configuration interaction , 1997 .

[728]  A. Ceulemans,et al.  Unique definition of the Zeeman-splitting g tensor of a Kramers doublet. , 2008, Physical review letters.

[729]  Jeppe Olsen,et al.  On the divergent behavior of Møller–Plesset perturbation theory for the molecular electric dipole moment , 2000 .

[730]  M. Pecul.  The nuclear spin–spin coupling constant in He2 , 2000 .

[731]  Jacopo Tomasi,et al.  A polarizable continuum model for molecules at diffuse interfaces. , 2004, The Journal of chemical physics.

[732]  W. Flygare,et al.  Magnetic interactions in molecules and an analysis of molecular electronic charge distribution from magnetic parameters , 1974 .

[733]  J. Autschbach.  Density functional theory applied to calculating optical and spectroscopic properties of metal complexes: NMR and optical activity , 2007 .

[734]  Dennis R. Salahub,et al.  Calculation of spin—spin coupling constants using density functional theory , 1994 .

[735]  PEKKA MANNINEN,et al.  Systematic Gaussian basis‐set limit using completeness‐optimized primitive sets. A case for magnetic properties , 2006, J. Comput. Chem..

[736]  T. Helgaker,et al.  The NMR indirect nuclear spin-spin coupling constants for some small rigid hydrocarbons: molecular equilibrium values and vibrational corrections , 2004 .

[737]  K. Ruud,et al.  Rovibrational effects, temperature dependence, and isotope effects on the nuclear shielding tensors of water: A new 17 O absolute shielding scale , 1998 .

[738]  B. Engels,et al.  The hyperfine coupling constants of the X3? states of NH , 1989 .

[739]  J. Olsen,et al.  Spin–orbit coupling constants in a multiconfiguration linear response approach , 1992 .

[740]  John F. Stanton,et al.  A Discussion of Some Problems Associated with the Quantum Mechanical Treatment of Open‐Shell Molecules , 2003 .

[741]  P. Wipf,et al.  Solvent effect on optical rotation: A case study of methyloxirane in water. , 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

[742]  S. Hirata,et al.  ANALYTICAL SECOND DERIVATIVES IN AB INITIO HARTREE-FOCK CRYSTAL ORBITAL THEORY OF POLYMERS , 1998 .

[743]  Peter Pulay,et al.  Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules , 1969 .

[744]  F. Neese,et al.  Electronic structure of the cysteine thiyl radical: a DFT and correlated ab initio study. , 2004, Journal of the American Chemical Society.

[745]  John F. Stanton,et al.  Many‐body methods for excited state potential energy surfaces. I. General theory of energy gradients for the equation‐of‐motion coupled‐cluster method , 1993 .

[746]  R. Orlando,et al.  Calculation of the dielectric constant epsilon and first nonlinear susceptibility chi((2)) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL code. , 2009, The Journal of chemical physics.

[747]  F. Neese,et al.  Interpretation and Calculation of Spin‐Hamiltonian Parameters in Transition Metal Complexes , 2003 .

[748]  J. Olsen,et al.  The accuracy of molecular dipole moments in standard electronic structure calculations , 2000 .

[749]  J. Gauss,et al.  The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms. , 2008, The Journal of chemical physics.

[750]  J. Olsen,et al.  CC3 triplet excitation energies using an explicit spin coupled excitation space , 2001 .

[751]  E. Dalgaard.  Comments on the use of London's field dependent orbitals , 1977 .

[752]  A. Warshel,et al.  Frozen density functional approach for ab initio calculations of solvated molecules , 1993 .

[753]  R. E. Raab,et al.  On the ac magnetizability of a molecule , 2006 .

[754]  J. Gauss,et al.  Spin-orbit coupling constants from coupled-cluster response theory , 2000 .

[755]  J. Gauss.  Calculation of NMR chemical shifts at second-order many-body perturbation theory using gauge-including atomic orbitals , 1992 .

[756]  H. Ågren,et al.  Solvent induced polarizabilities and hyperpolarizabilities of para‐nitroaniline studied by reaction field linear response theory , 1994 .

[757]  A. Hellweg.  The accuracy of dipole moments from spin-component scaled CC2 in ground and electronically excited states. , 2011, The Journal of chemical physics.

[758]  P. Jørgensen,et al.  Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene , 1996 .

[759]  M. Kaupp,et al.  Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory. , 2004, The Journal of chemical physics.

[760]  K. Ruud,et al.  Combined density functional/polarizable continuum model study of magnetochiral birefringence: can theory and experiment be brought to agreement? , 2006, The Journal of chemical physics.

[761]  Markus Reiher,et al.  Exact decoupling of the Dirac Hamiltonian. III. Molecular properties. , 2006, The Journal of chemical physics.

[762]  So Hirata,et al.  Analytical energy gradients in second-order Mo/ller–Plesset perturbation theory for extended systems , 1998 .

[763]  Relativistic Quantum Chemistry , 2009 .

[764]  J. Gauss,et al.  Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling. , 2009, The Journal of chemical physics.

[765]  Celestino Angeli,et al.  Geometry optimization within a localized CAS-SCF approach , 2003 .

[766]  H. Werner,et al.  The effect of local approximations in coupled-cluster wave functions on dipole moments and static dipole polarisabilitiesDedicated to Prof. W. Meyer on the occasion of his 65th birthday. , 2004 .

[767]  Trygve Helgaker,et al.  Mo/ller–Plesset energy derivatives , 1988 .

[768]  J. Tomasi,et al.  Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects , 1981 .

[769]  Walter Thiel,et al.  Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3. , 2008, The Journal of chemical physics.

[770]  T Daniel Crawford,et al.  Comparison of time-dependent density-functional theory and coupled cluster theory for the calculation of the optical rotations of chiral molecules. , 2008, The journal of physical chemistry. A.

[771]  K. Ruud,et al.  Solvent effects on the conformational distribution and optical rotation of gamma-methyl paraconic acids and esters. , 2006, Chirality.

[772]  J. Gauss,et al.  On the convergence of MBPT and CC nuclear magnetic shielding constants of BH toward the full CI limit , 1995 .

[773]  T. Korona.  XCC2--a new coupled cluster model for the second-order polarization propagator. , 2010, Physical chemistry chemical physics : PCCP.

[774]  Hans-Joachim Werner,et al.  Multireference perturbation theory for large restricted and selected active space reference wave functions , 2000 .

[775]  Massimo Malagoli,et al.  On CHF calculations of second-order magnetic properties using the method of continuous transformation of origin of the current density , 1994 .

[776]  Thomas Bondo Pedersen,et al.  Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions. , 2004, The Journal of chemical physics.

[777]  Antonio Rizzo,et al.  The Cotton-Mouton effect of neon and argon: a benchmark study using highly correlated coupled cluster wave functions. , 2004, The Journal of chemical physics.

[778]  H. Fukui,et al.  Calculation of nuclear spin–spin couplings. VII. Electron correlation effects on the five coupling mechanisms , 1992 .

[779]  Aage E. Hansen,et al.  Localized orbital/local origin method for calculation and analysis of NMR shieldings. Applications to 13C shielding tensors , 1985 .

[780]  G. Maroulis,et al.  Validation of a model for the interaction-induced long-range first hyperpolarizability , 2010 .

[781]  J. Paier,et al.  Second-order Møller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set. , 2009, The Journal of chemical physics.

[782]  P. Siegbahn,et al.  Large configuration interaction calculations of nuclear spin—spin coupling constants. I. HD molecule , 1974 .

[783]  T. Crawford,et al.  Ab initio determination of optical rotatory dispersion in the conformationally flexible molecule (R)-epichlorohydrin. , 2006, The journal of physical chemistry. A.

[784]  H. Ågren,et al.  Polarization propagator for x-ray spectra. , 2006, Physical review letters.

[785]  K. Ruud,et al.  The magnetizability, rotational g tensor, and quadrupole moment of PF3 revisited , 1997 .

[786]  K. Mikkelsen,et al.  THE MAGNETIZABILITY ANISOTROPY AND ROTATIONAL G FACTOR OF DEUTERIUM HYDRIDE AND THE DEUTERIUM MOLECULE , 1997 .

[787]  Anna I Krylov,et al.  Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: the Hitchhiker's guide to Fock space. , 2008, Annual review of physical chemistry.

[788]  J. Gauss,et al.  Perturbation‐dependent atomic orbitals for the calculation of spin‐rotation constants and rotational g tensors , 1996 .

[789]  Coen de Graaf,et al.  Putting error bars on the Ab Initio theoretical estimates of the magnetic coupling constants: The parent compounds of superconducting cuprates as a case study , 2004, J. Comput. Chem..

[790]  J. Autschbach,et al.  Magnitude of zero-point vibrational corrections to optical rotation in rigid organic molecules: a time-dependent density functional study. , 2005, The journal of physical chemistry. A.

[791]  J. Linderberg,et al.  Propagators in quantum chemistry , 2004 .

[792]  Ove Christiansen,et al.  Response functions in the CC3 iterative triple excitation model , 1995 .

[793]  D. M. Bishop,et al.  A simple method for determining approximate static and dynamic vibrational hyperpolarizabilities , 1995 .

[794]  J. Gauss,et al.  Fourth-order relativistic corrections to electrical first-order properties using direct perturbation theory. , 2011, The Journal of chemical physics.

[795]  J. Olsen,et al.  Quadratic response functions for a multiconfigurational self‐consistent field wave function , 1992 .

[796]  K. Ruud,et al.  The Rotational g Tensor as a Benchmark for Ab Initio Molecular Property Calculations , 2005 .

[797]  T. Crawford,et al.  Local correlation domains for coupled cluster theory: optical rotation and magnetic-field perturbations. , 2008, Physical chemistry chemical physics : PCCP.

[798]  M. Nooijen,et al.  Analytical Energy Gradients for Excited-State Coupled-Cluster Methods: Automated Algebraic Derivatio , 2005 .

[799]  J. Olsen,et al.  Polarizabilities and first hyperpolarizabilities of HF, Ne, and BH from full configuration interaction and coupled cluster calculations , 1999 .

[800]  Christof Hättig,et al.  Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation , 2002 .

[801]  K. Dyall,et al.  Kinetic balance and variational bounds failure in the solution of the Dirac equation in a finite Gaussian basis set , 1990 .

[802]  J. Gauss,et al.  Analytic first and second derivatives for the CCSDT-n (n = 1-3) models : a first step towards the efficient calculation of ccsdt properties , 2000 .

[803]  Fumio Hirata,et al.  A hybrid approach for the solvent effect on the electronic structure of a solute based on the RISM and Hartree-Fock equations , 1993 .

[804]  Trygve Helgaker,et al.  A multiconfigurational self‐consistent reaction‐field method , 1988 .

[805]  Yi Luo,et al.  Response theory for static and dynamic polarizabilities of excited states , 1996 .

[806]  P. Kollman,et al.  An all atom force field for simulations of proteins and nucleic acids , 1986, Journal of computational chemistry.

[807]  K. Ruud,et al.  The magnetic properties of the A2 excited state of H2CS , 1999 .

[808]  A. Trofimov,et al.  Electron excitation energies using a consistent third-order propagator approach: Comparison with full configuration interaction and coupled cluster results , 2002 .

[809]  S. Grimme.  Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies , 2003 .

[810]  S. Sauer,et al.  The magnetizability and g-factor surfaces of ammonia , 1991 .

[811]  A. Rizzo,et al.  Density dependence of the electric-field-gradient induced birefringence of the helium, neon and argon gases , 2003 .

[812]  O. Christiansen,et al.  Static and frequency-dependent polarizabilities of excited singlet states using coupled cluster response theory , 1998 .

[813]  R. Bartlett,et al.  Towards a full CCSDT model for electron correlation. CCSDT-n models , 1987 .

[814]  V. Barone,et al.  Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model , 1998 .

[815]  D. M. Bishop,et al.  Effects of vibration on the polarizability and the first and second hyperpolarizabilities of HF, HCl, and HBr , 1999 .

[816]  T. Enevoldsen,et al.  Relativistic calculations of the rotational g factor of the hydrogen halides and noble gas hydride cations , 2001 .

[817]  L. Visscher,et al.  Approximate relativistic electron structure methods based on the quaternion modified Dirac , 2000 .

[818]  B. Jansik,et al.  The CO-Ne van der Waals complex: ab initio intermolecular potential energy, interaction induced electric dipole moment and polarizability surfaces, and second virial coefficients. , 2009, Physical chemistry chemical physics : PCCP.

[819]  K. Ruud,et al.  Solvent Effects on the Indirect Spin–Spin Coupling Constants of Benzene: The DFT-PCM Approach , 2003 .

[820]  Thomas Bondo Pedersen,et al.  Coupled cluster response functions revisited , 1997 .

[821]  J. Kongsted,et al.  Theoretical study of the electronic gas-phase spectrum of glycine, alanine, and related amines and carboxylic acids. , 2005, The journal of physical chemistry. A.

[822]  K. Mikkelsen,et al.  A multipole reaction-field model for gauge-origin independent magnetic properties of solvated molecules , 1997 .

[823]  P. Norman,et al.  First-order excited state properties in the four-component Hartree-Fock approximation: the excited state electric dipole moments in CsAg and CsAu. , 2007, The Journal of chemical physics.

[824]  J. Gauss,et al.  Shielding polarizabilities calculated at the coupled-cluster singles and doubles level augmented by a perturbative treatment of triple excitations , 2002 .

[825]  S. Sauer.  The Rotational g Tensor of HF, H2O, NH3, and CH4 , 2005 .

[826]  L. Visscher,et al.  First-order MP2 molecular properties in a relativistic framework , 2005 .

[827]  K. Ruud,et al.  Ab initio study of the one- and two-photon circular dichroism of R-(+)-3-methyl-cyclopentanone. , 2008, The Journal of chemical physics.

[828]  Ove Christiansen,et al.  Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: quadratic response functions from vibrational configuration interaction wave functions. , 2009, The Journal of chemical physics.

[829]  W. Klopper,et al.  Analytic calculation of first-order molecular properties at the explicitly correlated second-order Moller-Plesset level: basis-set limits for the molecular quadrupole moments of BH and HF. , 2005, The Journal of chemical physics.

[830]  D. M. Bishop,et al.  Compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities , 1992 .

[831]  John F. Stanton,et al.  INVESTIGATION OF AN ASYMMETRIC TRIPLE-EXCITATION CORRECTION FOR COUPLED-CLUSTER ENERGIES , 1998 .

[832]  Ove Christiansen,et al.  Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method. , 2010, The Journal of chemical physics.

[833]  J. Hammond,et al.  Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory. , 2007, The Journal of chemical physics.

[834]  D. Mazziotti,et al.  Efficient geometry optimization by Hellmann–Feynman forces with the anti-Hermitian contracted Schrödinger equation , 2010 .

[835]  K. Ruud,et al.  Full Cl calculations of magnetic properties of the H2 molecule in the B(1)Sigma(+)-u state , 1998 .

[836]  T. Enevoldsen,et al.  Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory. , 2009, The Journal of chemical physics.

[837]  K. Mikkelsen,et al.  Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods. , 2004, The Journal of chemical physics.

[838]  Thomas Bondo Pedersen,et al.  Coupled cluster response calculation of natural chiroptical spectra , 1999 .

[839]  Mihály Kállay,et al.  Calculation of electronic g-tensors using coupled cluster theory. , 2009, The journal of physical chemistry. A.

[840]  C. Hättig,et al.  THE ELECTRIC-FIELD-GRADIENT-INDUCED BIREFRINGENCE OF HELIUM, NEON, ARGON, AND SF6 , 1999 .

[841]  P. Åstrand,et al.  Molecular Magnetizabilities: Zero-Point Vibrational Effects and the Breakdown of Pascal's Rule , 2001 .

[842]  J. Gauss,et al.  Perturbative treatment of scalar-relativistic effects in coupled-cluster calculations of equilibrium geometries and harmonic vibrational frequencies using analytic second-derivative techniques. , 2007, The Journal of chemical physics.

[843]  M. Schütz,et al.  Density fitted, local Hartree–Fock treatment of NMR chemical shifts using London atomic orbitals , 2010 .

[844]  R. Bartlett,et al.  A study of Be2 with many‐body perturbation theory and a coupled‐cluster method including triple excitations , 1984 .

[845]  K. Ruud,et al.  Atomic orbital-based cubic response theory for one-, two-, and four-component relativistic self-consistent field models , 2009 .

[846]  V. Barone,et al.  Environmental effects in computational spectroscopy: accuracy and interpretation. , 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

[847]  J. Gauss,et al.  Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy , 2010 .

[848]  J. Pople,et al.  The statistical mechanics of imperfect polar gases. Part 2.—Dielectric polarization , 1955 .

[849]  M. B. Ferraro,et al.  Calculation of nuclear magnetic shielding using a parametric gauge for the vector potential , 1999 .

[850]  M. Karplus,et al.  A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations , 1990 .

[851]  W. Kutzelnigg,et al.  Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. II. Application to some simple molecules , 1982 .

[852]  H. Ågren,et al.  Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push–pull phenylpolyenes in solution , 2006 .

[853]  Jacopo Tomasi,et al.  Second-Order Møller-Plesset Analytical Derivatives for the Polarizable Continuum Model Using the Relaxed Density Approach , 1999 .

[854]  P. Taylor,et al.  Comment on “On the Magnetic Susceptibility of Fluorine” , 2000 .

[855]  M. Born,et al.  Dynamical Theory of Crystal Lattices , 1954 .

[856]  M. Hanauer,et al.  Response properties with explicitly correlated coupled-cluster methods using a Slater-type correlation factor and cusp conditions. , 2009, The Journal of chemical physics.

[857]  N. Ramsey.  Electron Coupled Interactions between Nuclear Spins in Molecules , 1953 .

[858]  D. M. Bishop,et al.  Interatomic interactions and the Cotton—Mouton effect for helium , 2002 .

[859]  John F. Stanton,et al.  The effect of triple excitations in coupled cluster calculations of frequency-dependent polarizabilities , 1998 .

[860]  Mark S. Gordon,et al.  An effective fragment method for modeling solvent effects in quantum mechanical calculations , 1996 .

[861]  J. Tomasi,et al.  Electronic excitation energies of molecules in solution: state specific and linear response methods for nonequilibrium continuum solvation models. , 2005, The Journal of chemical physics.

[862]  M. Ziółkowski,et al.  Predicting the infrared transition intensities in the Ar-HF complex: the key role of the dipole moment surface accuracy. , 2008, The Journal of chemical physics.

[863]  Yi Luo,et al.  Unique determination of the cavity radius in Onsager reaction field theory , 1997 .

[864]  N. Handy,et al.  Study of excited states of furan and pyrrole by time-dependent density functional theory , 2002 .

[865]  K. Morokuma,et al.  ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition , 1996 .

[866]  P. Taylor,et al.  Electron spin-spin coupling from multireference configuration interaction wave functions. , 2008, The Journal of chemical physics.

[867]  B. Roos.  The Complete Active Space Self‐Consistent Field Method and its Applications in Electronic Structure Calculations , 2007 .

[868]  Kristian O. Sylvester-Hvid,et al.  Cubic Optical Response of Molecules in a Nonequilibrium and Equilibrium Solvation Model , 1999 .

[869]  Evert Jan Baerends,et al.  Relativistic regular two‐component Hamiltonians , 1993 .

[870]  D. Cremer,et al.  Connection between the regular approximation and the normalized elimination of the small component in relativistic quantum theory. , 2005, The Journal of chemical physics.

[871]  Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component. , 2006, The Journal of chemical physics.

[872]  J. Gauss,et al.  Electron-correlated approaches for the calculation of nmr chemical shifts , 2003 .

[873]  Andreas Dreuw,et al.  Single-reference ab initio methods for the calculation of excited states of large molecules. , 2005, Chemical reviews.

[874]  P. Jørgensen,et al.  Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution , 2005 .

[875]  Norman Ramsey.  Magnetic Shielding of Nuclei in Molecules , 1950 .

[876]  Markus Reiher,et al.  The generalized Douglas–Kroll transformation , 2002 .

[877]  P. Åstrand,et al.  Ab Initio Calculation of the Electronic Spectrum of Azobenzene Dyes and Its Impact on the Design of Optical Data Storage Materials , 2000 .

[878]  Brian J. Orr,et al.  Perturbation theory of the non-linear optical polarization of an isolated system , 1971 .

[879]  K. Ruud,et al.  Theoretical approaches to the calculation of Raman optical activity spectra. , 2009, Chirality.

[880]  W. Jr. Pauli,et al.  Zur Quantenmechanik des magnetischen Elektrons , 1927 .

[881]  J. Geertsen,et al.  Some Aspects of The Coupled Cluster Based Polarization Propagator Method , 1991 .

[882]  Fumio Hirata,et al.  An extended rism equation for molecular polar fluids , 1981 .

[883]  Lucas Visscher,et al.  Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory. , 2008, Physical chemistry chemical physics : PCCP.

[884]  C. Hättig,et al.  Frequency-dependent nonlinear optical properties with explicitly correlated coupled-cluster response theory using the CCSD(R12) model. , 2007, The Journal of chemical physics.

[885]  H. Ågren,et al.  Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas–Kroll, and Dirac–Hartree–Fock response theory , 2002 .

[886]  H. Ågren,et al.  The Hartree–Fock magnetizability of C60 , 1998 .

[887]  R. E. Raab,et al.  The dielectric constant of a compressed gas mixture , 1958 .

[888]  Patrick Norman,et al.  CUBIC RESPONSE FUNCTIONS IN THE MULTICONFIGURATION SELF-CONSISTENT FIELD APPROXIMATION , 1996 .

[889]  M. Kaupp,et al.  Relativistic two-component calculations of electronic g-tensor for oxo-molybdenum(V) and oxo-tungsten(V) complexes: The important role of higher-order spin-orbit contributions , 2009 .

[890]  Jeppe Olsen,et al.  Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models , 1995 .

[891]  H. Nakatsuji,et al.  Relativistic configuration interaction and coupled cluster methods using four-component spinors : Magnetic shielding constants of HX and CH3X (X = F, Cl, Br, I) , 2005 .

[892]  K. Mikkelsen,et al.  Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method , 2002 .

[893]  Martin Schütz,et al.  A multistate local coupled cluster CC2 response method based on the Laplace transform. , 2009, The Journal of chemical physics.

[894]  B. Mennucci,et al.  Ab initio model to predict NMR shielding tensors for solutes in liquid crystals , 2003 .

[895]  M. J. Jordan,et al.  Vibrational averaging of NMR properties for an N–H–N hydrogen bond , 2001 .

[896]  Jeppe Olsen,et al.  Linear response calculations for large scale multiconfiguration self‐consistent field wave functions , 1988 .

[897]  D. M. Bishop,et al.  Calculation of magnetic properties. VI. Electron correlated nuclear shielding constants and magnetizabilities for thirteen small molecules , 1997 .

[898]  Trygve Helgaker,et al.  Molecular Electronic-Structure Theory: Helgaker/Molecular Electronic-Structure Theory , 2000 .

[899]  M. Malagoli,et al.  Computational approach to molecular magnetic properties by continuous transformation of the origin of the current density , 1994 .

[900]  W. Heisenberg,et al.  Zur Quantentheorie der Molekeln , 1924 .

[901]  S. Sauer,et al.  A Comparison of Møller-Plesset and Coupled Cluster Linear Response Theory Methods for the Calculation of Dipole Oscillator Strength Sum Rules and C6 Dispersion Coefficients , 2008 .

[902]  Trygve Helgaker,et al.  The CC3 model: An iterative coupled cluster approach including connected triples , 1997 .

[903]  Roberto Cammi,et al.  Quantum-Mechanical Continuum Solvation Study of the Polarizability of Halides at the Water/Air Interface , 2004 .

[904]  J. Olsen,et al.  Multiconfigurational quadratic response functions for singlet and triplet perturbations: The phosphorescence lifetime of formaldehyde , 1992 .

[905]  J. Olsen,et al.  Accurate magnetizabilities of the isoelectronic series BeH−, BH, and CH+. The MCSCF-GIAO approach , 1995 .

[906]  Wenjian Liu,et al.  Four-component relativistic theory for nuclear magnetic shielding: magnetically balanced gauge-including atomic orbitals. , 2009, The Journal of chemical physics.

[907]  H. Sellers.  Analytical force constant calculation as a minimization problem , 1986 .

[908]  J. Geertsen,et al.  Nuclear magnetic shieldings and spin rotation constants of HF and N2 , 1990 .

[909]  Antonio Rizzo,et al.  On the molecular electric quadrupole moment and the electric-field-gradient-induced birefringence of CO2 and CS2 , 2000 .

[910]  M. Frisch,et al.  Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach. , 2010, The Journal of chemical physics.

[911]  S. Mukamel.  Principles of Nonlinear Optical Spectroscopy , 1995 .