Time-independent coupled cluster theory of the polarization propagator. Implementation and application of the singles and doubles model to dynamic polarizabilities and van der Waals constants†
暂无分享,去创建一个
[1] M. Head‐Gordon,et al. The origin of differences between coupled cluster theory and quadratic configuration interaction for excited states , 1994 .
[2] R. Mcweeny. Some remarks on multiconfiguration time-dependent Hartree–Fock theory , 1983 .
[3] A. van der Avoird,et al. Symmetry‐adapted perturbation theory of nonadditive three‐body interactions in van der Waals molecules. I. General theory , 1995 .
[4] H. Werner,et al. Local treatment of electron excitations in the EOM-CCSD method , 2003 .
[5] Peter Pulay,et al. An efficient reformulation of the closed‐shell self‐consistent electron pair theory , 1984 .
[6] Robert Moszynski,et al. Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes , 1994 .
[7] Krzysztof Szalewicz,et al. Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations. , 2005, The Journal of chemical physics.
[8] Steven E. J. Bell,et al. Reduced–size polarized basis sets for calculations of molecular electric properties. III. Second–row atoms , 2005 .
[9] Donald C. Comeau,et al. The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states , 1993 .
[10] Tatiana Korona,et al. Electrostatic interactions between molecules from relaxed one-electron density matrices of the coupled cluster singles and doubles model , 2002 .
[11] 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 .
[12] W. S. Benedict,et al. Rotation‐Vibration Spectra of Deuterated Water Vapor , 1956 .
[13] K. Szalewicz,et al. Many‐body theory of exchange effects in intermolecular interactions. Second‐quantization approach and comparison with full configuration interaction results , 1994 .
[14] 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 .
[15] Rodney J. Bartlett,et al. Analytic energy derivatives in many‐body methods. I. First derivatives , 1989 .
[16] A. Buckingham. Permanent and Induced Molecular Moments and Long‐Range Intermolecular Forces , 2007 .
[17] G. Łach,et al. Long-range relativistic interactions in the Cowan-Griffin approximation and their QED retardation: Application to helium, calcium, and cadmium dimers , 2003 .
[18] D. M. Bishop,et al. Dipole, quadrupole, octupole and dipole-octupole polarizabilities at real and imaginary frequencies for H, He, and H2 and the dispersion-energy coefficients for interactions between them , 1993 .
[19] P. Dugourd,et al. Existence of weakly bound states for metal-benzene molecules confirmed from a long-range model , 2005 .
[20] D R Yarkony,et al. Modern electronic structure theory , 1995 .
[21] Julia E. Rice,et al. The calculation of frequency‐dependent polarizabilities as pseudo‐energy derivatives , 1991 .
[22] H. Barth,et al. Hydrogen bonding in (substituted benzene)·(water)n clusters with n≤4 , 1998 .
[23] H. Casimir,et al. The Influence of Retardation on the London-van der Waals Forces , 1948 .
[24] E. Riedle,et al. Rotationally resolved ultraviolet spectrum of the benzene–Ar complex by mass‐selected resonance‐enhanced two‐photon ionization , 1990 .
[25] P. Jørgensen,et al. Polarization propagator methods in atomic and molecular calculations , 1984 .
[26] J. Olsen,et al. Polarizabilities and first hyperpolarizabilities of HF, Ne, and BH from full configuration interaction and coupled cluster calculations , 1999 .
[27] Hideo Sekino,et al. A linear response, coupled‐cluster theory for excitation energy , 1984 .
[28] H. Koch,et al. Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties , 1998 .
[29] Henrik Koch,et al. Coupled cluster response functions , 1990 .
[30] Paweł Sałek,et al. Dalton, a molecular electronic structure program , 2005 .
[31] K. Mikkelsen,et al. Polarizability of molecular clusters as calculated by a dipole interaction model , 2002 .
[32] P. Wormer,et al. Correlated van der Waals coefficients for dimers consisting of He, Ne, H2, and N2 , 1988 .
[33] P. Jørgensen,et al. Calculation of frequency-dependent polarizabilities using the approximate coupled-cluster triples model CC3 , 2003 .
[34] V. Kellö,et al. Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties , 1991 .
[35] J. Paldus,et al. Clifford algebra and unitary group formulations of the many-electron problem , 1988 .
[36] R. Moszynski,et al. Cold collisions of ground-state calcium atoms in a laser field: A theoretical study , 2003 .
[37] K. Kowalski,et al. Non-iterative corrections to extended coupled-cluster energies employing the generalized method of moments of coupled-cluster equations , 2005 .
[38] R. C. Cohen,et al. Determination of an improved intermolecular global potential energy surface for Ar–H2O from vibration–rotation–tunneling spectroscopy , 1993 .
[39] P. Wormer,et al. Ab initio dispersion coefficients for interactions involving rare-gas atoms , 1992 .
[40] L. A. Krukier,et al. Triangular skew-symmetric iterative solvers for strongly nonsymmetric positive real linear system of equations , 2002 .
[41] William J. Meath,et al. Dipole oscillator strength properties and dispersion energies for acetylene and benzene , 1992 .
[42] Pavel Hobza,et al. Potential Energy Surface for the Benzene Dimer. Results of ab Initio CCSD(T) Calculations Show Two Nearly Isoenergetic Structures: T-Shaped and Parallel-Displaced , 1996 .
[43] Dage Sundholm,et al. Interpretation of the electronic absorption spectrum of free-base porphin using time-dependent density-functional theory , 2000 .
[44] Stanisl,et al. Many‐body perturbation theory of electrostatic interactions between molecules: Comparison with full configuration interaction for four‐electron dimers , 1993 .
[45] Ernest R. Davidson,et al. Modern Electronic Structure Theory , 1997, J. Comput. Chem..
[46] Rodney J. Bartlett,et al. The equation-of-motion coupled-cluster method: Excitation energies of Be and CO , 1989 .
[47] David E. Woon,et al. Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties , 1994 .
[48] Andrew G. Glen,et al. APPL , 2001 .
[49] Thomas Bondo Pedersen,et al. Coupled cluster response functions revisited , 1997 .
[50] T. Dunning,et al. Benchmark calculations with correlated molecular wavefunctions. XIII. Potential energy curves for He2, Ne2 and Ar2 using correlation consistent basis sets through augmented sextuple zeta , 1999 .
[51] R. Nesbet. Stieltjes imaging method for computation of oscillator-strength distributions for complex atoms , 1976 .
[52] George A. Kaminski,et al. Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio Quantum Chemistry , 2004 .
[53] P. Wormer,et al. Intermolecular potential and rovibrational levels of Ar-HF from symmetry-adapted perturbation theory , 1995 .
[54] R. Bartlett,et al. Does chlorine peroxide exhibit a strong ultraviolet absorption near 250 nm , 1993 .
[55] P. Wormer,et al. Correlated van der Waals coefficients. II. Dimers consisting of CO, HF, H2O, and NH3 , 1989 .
[56] H. Koch,et al. Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function , 1994 .
[57] O. Christiansen,et al. Static and frequency-dependent polarizabilities of excited singlet states using coupled cluster response theory , 1998 .
[58] Poul Jo,et al. Transition moments and dynamic polarizabilities in a second order polarization propagator approach , 1980 .
[59] Stephen Wilson,et al. Handbook of molecular physics and quantum chemistry , 2003 .
[60] Fernando Pirani,et al. Potential energy surfaces for the benzene-rare gas systems , 2003 .
[61] Peter Pulay,et al. Ab initio geometry optimization for large molecules , 1997, J. Comput. Chem..
[62] 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 .
[63] Rijks,et al. Analysis of the correlation effects in molecular second-order time-dependent properties: Application to the dynamic polarizabilities of the neon atom and the dispersion coefficients of the Ne2 dimer. , 1986, Physical review. A, General physics.
[64] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[65] Hans-Joachim Werner,et al. PNO-CI and PNO-CEPA studies of electron correlation effects , 1976 .
[66] P. Pulay. Convergence acceleration of iterative sequences. the case of scf iteration , 1980 .
[67] Bernhard Brutschy,et al. Fluorobenzene⋯water and difluorobenzene⋯water systems: An ab initio investigation , 1999 .
[68] J. Olsen,et al. Linear and nonlinear response functions for an exact state and for an MCSCF state , 1985 .
[69] Henrik Koch,et al. Calculation of frequency-dependent polarizabilities using coupled-cluster response theory , 1994 .
[70] Jeppe Olsen,et al. Excitation energies, transition moments and dynamic polarizabilities for CH+. A comparison of multiconfigurational linear response and full configuration interaction calculations , 1989 .
[71] H. Monkhorst,et al. Some aspects of the time-dependent coupled-cluster approach to dynamic response functions , 1983 .
[72] W. Lawrance,et al. Bound orbiting states of benzene–Ar and evidence for reversible intramolecular vibrational energy redistribution within the complex , 2005 .
[73] A. Stone,et al. AB-initio prediction of properties of carbon dioxide, ammonia, and carbon dioxide...ammonia , 1985 .
[74] Robert Moszynski,et al. Time-Independent Coupled-Cluster Theory of the Polarization Propagator , 2005 .
[75] P. Wormer,et al. Many‐body perturbation theory of frequency‐dependent polarizabilities and van der Waals coefficients: Application to H2O–H2O and Ar–NH3 , 1992 .