Explicitly correlated electrons in molecules.
暂无分享,去创建一个
Christof Hättig | Wim Klopper | Andreas Köhn | David P Tew | D. Tew | W. Klopper | A. Köhn | C. Hättig | Andreas Köhn
[1] Rigoberto Hernandez,et al. On the accuracy limits of orbital expansion methods: Explicit effects of k-functions on atomic and molecular energies , 2003 .
[2] H. Kleindienst,et al. NONRELATIVISTIC ENERGIES FOR THE BE ATOM : DOUBLE-LINKED HYLLERAAS-CI CALCULATION , 1998 .
[3] W. Lester,et al. Some Aspects of the Coulomb Hole of the Ground State of H3 , 1966 .
[4] Theresa L. Windus,et al. Enabling new capabilities and insights from quantum chemistry by using component architectures , 2006 .
[5] Seiichiro Ten-no,et al. Initiation of explicitly correlated Slater-type geminal theory , 2004 .
[6] S. Hirata,et al. Communications: Explicitly correlated second-order Møller-Plesset perturbation method for extended systems. , 2010, The Journal of chemical physics.
[7] Gordon W. F. Drake,et al. Ground-state energies for helium, H - , and Ps - , 2002 .
[8] W. Klopper,et al. Analytical nuclear gradients of the explicitly correlated Møller–Plesset second-order energy , 2010 .
[9] H. Monkhorst,et al. Obtaining microhartree accuracy for two‐electron systems with random‐tempered Gaussian‐type geminals , 1990 .
[10] David Feller,et al. On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies. , 2011, The Journal of chemical physics.
[11] K. Jankowski,et al. Towards benchmark second-order correlation energies for large atoms. II. Angular extrapolation problems. , 2006, The Journal of chemical physics.
[12] L. Wolniewicz,et al. Potential-Energy Curves for the X1Sg+, b3Su+, and C1Pu States of the Hydrogen Molecule , 1965 .
[13] R. Needs,et al. Continuum variational and diffusion quantum Monte Carlo calculations , 2010, Journal of physics. Condensed matter : an Institute of Physics journal.
[14] Toichiro Kinoshita,et al. GROUND STATE OF THE HELIUM ATOM , 1957 .
[15] Joel M Bowman,et al. Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface. , 2008, The Journal of chemical physics.
[16] Trygve Helgaker,et al. Electron correlation: The many‐body problem at the heart of chemistry , 2007, J. Comput. Chem..
[17] L. Adamowicz,et al. Exponentially and pre-exponentially correlated Gaussians for atomic quantum calculations. , 2011, Journal of Chemical Physics.
[18] P. Taylor,et al. Application of Gaussian-type geminals in local second-order Møller-Plesset perturbation theory. , 2006, The Journal of chemical physics.
[19] R. Gdanitz,et al. Accurately solving the electronic Schrodinger equation of small atoms and molecules using explicitly correlated (r12-)MR-CI. VIII. Valence excited states of methylene (CH2). , 2005, The Journal of chemical physics.
[20] Florian Weigend,et al. Hartree–Fock exchange fitting basis sets for H to Rn † , 2008, J. Comput. Chem..
[21] Zong-Chao Yan. Computational methods for three-electron atomic systems in Hylleraas coordinates: II. QED terms and , 1997 .
[22] L. Szász,et al. ATOMIC MANY-BODY PROBLEM. III. THE CALCULATION OF HYLLERAAS-TYPE CORRELATED WAVE FUNCTIONS FOR THE BERYLLIUM ATOM. , 1967 .
[23] T. Helgaker,et al. Second-order Møller–Plesset perturbation theory with terms linear in the interelectronic coordinates and exact evaluation of three-electron integrals , 2002 .
[24] Wojciech Cencek,et al. Ultra‐high accuracy calculations for hydrogen molecule and helium dimer , 2008 .
[25] K. Szalewicz,et al. Helium dimer potential from symmetry-adapted perturbation theory , 1996 .
[26] J Grant Hill,et al. Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: the atoms B-Ne and Al-Ar. , 2010, The Journal of chemical physics.
[27] P. Taylor,et al. Accurate quantum‐chemical calculations: The use of Gaussian‐type geminal functions in the treatment of electron correlation , 1996 .
[28] E. Hylleraas,et al. Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium , 1929 .
[29] P. Löwdin. Expansion Theorems for the Total Wave Function and Extended Hartree-Fock Schemes , 1960 .
[30] K. Singer,et al. The use of Gaussian (exponential quadratic) wave functions in molecular problems - I. General formulae for the evaluation of integrals , 1960, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.
[31] W. Klopper,et al. Explicitly correlated calculation of the second-order Møller-Plesset correlation energies of Zn2+ and Zn , 2005 .
[32] Frederick W. King,et al. CONVERGENCE ACCELERATOR APPROACH FOR THE HIGH-PRECISION EVALUATION OF THREE-ELECTRON CORRELATED INTEGRALS , 1998 .
[33] L. Adamowicz,et al. Molecular electric polarizabilities. CI and explicitly correlated electric-field-variant functions. Calculation of the polarizability of H2 , 1979 .
[34] Some Theorems Concerning Symmetry, Angular Momentum, and Completeness of Atomic Geminals with Explicit r12 Dependence , 1967 .
[35] Hongjun Luo. Variational transcorrelated method. , 2010, The Journal of chemical physics.
[36] D. Tew,et al. Automated incremental scheme for explicitly correlated methods. , 2010, The Journal of chemical physics.
[37] J. Noga,et al. Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods. , 2010, The Journal of chemical physics.
[38] Wim Klopper,et al. Equilibrium inversion barrier of NH3 from extrapolated coupled‐cluster pair energies , 2001, J. Comput. Chem..
[39] J Grant Hill,et al. Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg. , 2010, Physical chemistry chemical physics : PCCP.
[40] J. B. Anderson,et al. Monte Carlo methods in electronic structures for large systems. , 2000, Annual review of physical chemistry.
[41] A. Frolov. Highly accurate calculation of the auxiliary functions of the fourth order and five-body integrals , 2004 .
[42] D. Tew,et al. A comparison of linear and nonlinear correlation factors for basis set limit Møller-Plesset second order binding energies and structures of He2, Be2, and Ne2. , 2006, The Journal of chemical physics.
[43] Morgan,et al. Radius of convergence and analytic behavior of the 1/Z expansion. , 1990, Physical review. A, Atomic, molecular, and optical physics.
[44] Trygve Helgaker,et al. Basis-set convergence in correlated calculations on Ne, N2, and H2O , 1998 .
[45] H. James,et al. Improved Calculation of Ground State of H 2 , 1933 .
[46] J. Noga,et al. Alternative formulation of the matrix elements in MP2‐R12 theory , 2005 .
[47] Wim Klopper,et al. Gaussian basis sets and the nuclear cusp problem , 1986 .
[48] Frederick R Manby,et al. General orbital invariant MP2-F12 theory. , 2007, The Journal of chemical physics.
[49] Robert J. Gdanitz,et al. Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI. II. Ground-state energies of first-row atoms and positive atomic ions , 1998 .
[50] P. Jørgensen,et al. The hyperpolarizability of the Ne atom in the approximate coupled cluster triples model CC3 , 2004 .
[51] C. C. J. Roothaan,et al. Correlated Orbitals for the Ground State of Heliumlike Systems , 1960 .
[52] Peter Pulay,et al. Localizability of dynamic electron correlation , 1983 .
[53] E. Clementi,et al. Gaussian functions in Hylleraas‐configuration interaction calculations. V. An accurate abinitio H+3 potential‐energy surface , 1990 .
[54] Edward F. Valeev,et al. Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12 model. , 2008, The Journal of chemical physics.
[55] Hans-Joachim Werner,et al. Local treatment of electron correlation in coupled cluster theory , 1996 .
[56] Peter Pulay,et al. Orbital-invariant formulation and second-order gradient evaluation in Møller-Plesset perturbation theory , 1986 .
[57] D. Tew. Second order coalescence conditions of molecular wave functions. , 2008, The Journal of chemical physics.
[58] W. D. Allen,et al. Toward subchemical accuracy in computational thermochemistry: focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers. , 2004, The Journal of chemical physics.
[59] E. Burke. Variational Calculation of the Ground State of the Lithium Atom , 1963 .
[60] J. Sims,et al. Hylleraas-configuration-interaction study of the 1 S ground state of neutral beryllium , 2011 .
[61] J. Rychlewski,et al. Many‐electron explicitly correlated Gaussian functions. I. General theory and test results , 1993 .
[62] K. Pitzer,et al. Atomic Integrals Containing Functions of r12 and r13 , 1964 .
[63] C. Schwartz. GROUND STATE OF THE HELIUM ATOM , 1962 .
[64] L. Adamowicz,et al. Isotope shift in the electron affinity of lithium. , 2009, The Journal of chemical physics.
[65] W. Klopper,et al. Nucleobase-fluorobenzene interactions: hydrogen bonding wins over pi stacking. , 2007, Angewandte Chemie.
[66] D. Bakowies. Accurate extrapolation of electron correlation energies from small basis sets. , 2007, The Journal of chemical physics.
[67] T. H. Gronwall. The Helium Wave Equation , 1937 .
[68] Laura K McKemmish,et al. The nature of electron correlation in a dissociating bond. , 2011, The Journal of chemical physics.
[69] Jacek Karwowski,et al. Relativistic Hylleraas configuration-interaction method projected into positive-energy space , 2008 .
[70] Hans-Joachim Werner,et al. Local explicitly correlated coupled-cluster methods: efficient removal of the basis set incompleteness and domain errors. , 2009, The Journal of chemical physics.
[71] Bruno Klahn,et al. The convergence of the Rayleigh-Ritz Method in quantum chemistry , 1977 .
[72] A. Preiskorn,et al. Many‐Electron, multicenter integrals in superposition of correlated configurations method. I. one‐ and two‐electron integrals , 1985 .
[73] Hans-Joachim Werner,et al. Systematically convergent basis sets for explicitly correlated wavefunctions: the atoms H, He, B-Ne, and Al-Ar. , 2008, The Journal of chemical physics.
[74] G. Jansen,et al. Effects of counterpoise correction and basis set extrapolation on the MP2 geometries of hydrogen bonded dimers of ammonia, water, and hydrogen fluoride. , 2011, Physical chemistry chemical physics : PCCP.
[75] J. Rychlewski,et al. Atomic and Molecular Properties Using Explicitly Correlated Functions , 2003 .
[76] D. Tew,et al. Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles (CCSD-F12). , 2010, The Journal of chemical physics.
[77] D. Tew,et al. Comment on Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets by D. P. Tew, W. Klopper, C. Neiss and C. Hättig, Phys. Chem. Chem. Phys., 2007, 9, 1921 [erratum] , 2008 .
[78] W. Klopper. A hybrid scheme for the resolution-of-the-identity approximation in second-order Møller-Plesset linear-r(12) perturbation theory. , 2004, The Journal of chemical physics.
[79] Hermann Stoll,et al. The correlation energy of crystalline silicon , 1992 .
[80] D. Tew,et al. A diagonal orbital-invariant explicitly-correlated coupled-cluster method , 2008 .
[81] Edward F. Valeev,et al. Explicitly correlated combined coupled-cluster and perturbation methods. , 2009, The Journal of chemical physics.
[82] J. Tennyson,et al. A full nine-dimensional potential-energy surface for hydrogen molecule-water collisions. , 2005, The Journal of chemical physics.
[83] D. Tew,et al. The weak orthogonality functional in explicitly correlated pair theories. , 2007, The Journal of chemical physics.
[84] Jae Shin Lee,et al. Basis set and correlation dependent extrapolation of correlation energy , 2003 .
[85] L. Adamowicz,et al. Non-Born-Oppenheimer calculations of the BH molecule. , 2009, The Journal of chemical physics.
[86] S. Ten-no,et al. Communications: Explicitly correlated equation-of-motion coupled cluster method for ionized states. , 2010, The Journal of chemical physics.
[87] Robert Moszynski,et al. Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes , 1994 .
[88] J. Noga,et al. The accuracy of atomization energies from explicitly correlated coupled-cluster calculations , 2001 .
[89] W. Kutzelnigg,et al. Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. III. Second‐order Mo/ller–Plesset (MP2‐R12) calculations on molecules of first row atoms , 1991 .
[90] H. Monkhorst,et al. Random tempering of Gaussian‐type geminals. I. Atomic systems , 1986 .
[91] D. Tew,et al. Open-shell explicitly correlated F12 methods , 2010 .
[92] Edward F. Valeev,et al. Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2. , 2010, The Journal of chemical physics.
[93] A. Thakkar,et al. Ground-state energies for the helium isoelectronic series. , 1994, Physical review. A, Atomic, molecular, and optical physics.
[94] H. Schwartz. FURTHER RESULTS CONCERNING HALF-INTEGRAL HYLLERAAS EXPANSIONS , 1963 .
[95] J. Noga,et al. On the one-particle basis set relaxation in R12 based theories , 2009 .
[96] H. Kleindienst,et al. An efficient basis selection procedure for the reduction of the dimension in large Hylleraas-CI calculations , 1992 .
[97] Kirk A. Peterson,et al. Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets , 2009 .
[98] J. Karwowski,et al. Hylleraas-CI Approach to Diraccoulomb Equation , 2003 .
[99] J. D. Morgan,et al. Convergence properties of Fock's expansion for S-state eigenfunctions of the helium atom , 1986 .
[100] Pavel Rosmus,et al. PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first‐row and second‐row diatomic hydrides , 1975 .
[101] P. Jolly. Improved minimization for the Hylleraas six-parameter wave function , 1979 .
[102] Frederick R Manby,et al. Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules. , 2009, The Journal of chemical physics.
[103] O. Sǐnanoğlu,et al. MANY-ELECTRON THEORY OF ATOMS AND MOLECULES. I. SHELLS, ELECTRON PAIRS VS MANY-ELECTRON CORRELATIONS , 1962 .
[104] Frederick R. Manby,et al. Explicitly correlated coupled cluster methods with pair-specific geminals , 2011 .
[105] D. Tew,et al. New correlation factors for explicitly correlated electronic wave functions. , 2005, The Journal of chemical physics.
[106] Krzysztof Pachucki,et al. Ground state of Li and Be+ using explicitly correlated functions , 2009, 0909.5542.
[107] A. Varandas. Extrapolation to the complete basis set limit without counterpoise. The pair potential of helium revisited. , 2010, The journal of physical chemistry. A.
[108] W. Kutzelnigg,et al. Configuration interaction calculations with terms linear in the interelectronic coordinate for the ground state of H+3. A benchmark study , 1993 .
[109] Alan Aspuru-Guzik,et al. Quantum Monte Carlo for electronic excitations of free-base porphyrin. , 2004, The Journal of chemical physics.
[110] A. Köhn. A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory. , 2009, The Journal of chemical physics.
[111] J. H. Bartlett. Helium Wave Equation , 1937 .
[112] D. Bakowies. Extrapolation of electron correlation energies to finite and complete basis set targets. , 2007, The Journal of chemical physics.
[113] W. Kutzelnigg,et al. Hund's rules , 1996 .
[114] Frederick R. Manby,et al. R12 methods in explicitly correlated molecular electronic structure theory , 2006 .
[115] K. Szalewicz,et al. Pair potential for helium from symmetry-adapted perturbation theory calculations and from supermolecular data. , 2007, The Journal of chemical physics.
[116] W. Klopper,et al. Unexpected Trimerization of Pyrazine in the Coordination Sphere of Low-Valent Titanocene Fragments. , 2009, Journal of Chemical Theory and Computation.
[117] Static electric properties of LiH: explicitly correlated coupled cluster calculations , 1998 .
[118] Hill,et al. Analytic evaluation of three-electron integrals. , 1987, Physical review. A, General physics.
[119] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[120] J. Noga,et al. Basis set limit value for the static dipole polarizability of beryllium , 1997 .
[121] J. Pople,et al. Correlation energies for AH n molecules and cations , 1975 .
[122] T. Kinoshita. GROUND STATE OF THE HELIUM ATOM. II , 1959 .
[123] P. Botschwina,et al. Explicitly correlated coupled cluster calculations for the propargyl cation (H2C3H+) and related species. , 2011, Physical chemistry chemical physics : PCCP.
[124] T. Dunning,et al. A Road Map for the Calculation of Molecular Binding Energies , 2000 .
[125] J. Noga,et al. Inversion levels of H3O+ as a probe for the basis set convergence in traditional and explicitly correlated coupled-cluster calculations , 2004 .
[126] H. Kjaergaard,et al. XH-stretching overtone transitions calculated using explicitly correlated coupled cluster methods. , 2010, The Journal of chemical physics.
[127] Dimitrios G Liakos,et al. Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis. , 2009, The Journal of chemical physics.
[128] R. Jaquet,et al. Rovibrational energy levels of H3(+) with energies above the barrier to linearity. , 2009, The Journal of chemical physics.
[129] M. Gutowski,et al. Coupled-cluster and explicitly correlated perturbation-theory calculations of the uracil anion. , 2007, The Journal of chemical physics.
[130] P. Botschwina,et al. Calculated photoelectron spectra of isotopomers of the propargyl radical (H2C3H): An explicitly correlated coupled cluster study , 2010 .
[131] Werner Kutzelnigg. Friedrich Hund and Chemistry , 1996 .
[132] 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.
[133] F. Neese,et al. Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method. , 2009, The Journal of chemical physics.
[134] K. Szalewicz,et al. High-accuracy Compton profile of molecular hydrogen from explicitly correlated Gaussian wave function , 1979 .
[135] L. Adamowicz,et al. An effective method for generating nonadiabatic many-body wave function using explicitly correlated Gaussian-type functions , 1991 .
[136] Wim Klopper,et al. Explicitly correlated second-order Møller–Plesset methods with auxiliary basis sets , 2002 .
[137] Frederick R Manby,et al. Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor. , 2006, The Journal of chemical physics.
[138] Richard A. Friesner,et al. Solution of self-consistent field electronic structure equations by a pseudospectral method , 1985 .
[139] H. Kleindienst,et al. Accurate upper and lower bounds for some excited S states of the He atom , 1994 .
[140] J. C. Slater. Central Fields and Rydberg Formulas in Wave Mechanics , 1928 .
[141] Matthew L. Leininger,et al. Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses , 2002 .
[142] Toru Shiozaki,et al. Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12. , 2010, The Journal of chemical physics.
[143] Hans-Joachim Werner,et al. Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets. , 2009, The Journal of chemical physics.
[144] J. Hirschfelder. Removal of electron-electron poles from many electron hamiltonians , 1963 .
[145] Davidson,et al. Ground-state correlation energies for atomic ions with 3 to 18 electrons. , 1993, Physical review. A, Atomic, molecular, and optical physics.
[146] M. Schütz,et al. Ab Initio Calculations of the Binding Energies of Small (H2O)n Clusters (n = 1…4) , 1995 .
[147] Eric Schwegler,et al. Application of explicitly correlated Gaussian functions for calculations of the ground state of the beryllium atom , 1993, J. Comput. Chem..
[148] Georg Hetzer,et al. Low-order scaling local electron correlation methods. I. Linear scaling local MP2 , 1999 .
[149] Y. K. Ho,et al. Evaluation of Some Integrals Required in Low-Energy Electron or Positron-Atom Scattering , 1975 .
[150] Konrad Patkowski,et al. Argon pair potential at basis set and excitation limits. , 2010, The Journal of chemical physics.
[151] J. Tennyson,et al. An accurate, global, ab initio potential energy surface for the H+ 3 molecule , 2000 .
[152] Edward F. Valeev,et al. Scalar relativistic explicitly correlated R12 methods. , 2010, The Journal of chemical physics.
[153] Victor V. Albert,et al. Few-parameter exponentially correlated wavefunctions for the ground state of lithium , 2009 .
[154] N. Handy,et al. On the optimisation of exponents ofd andf polarisation functions for first row atoms , 1992 .
[155] J. D. Morgan,et al. Rates of convergence of variational calculations and of expectation values , 1984 .
[156] 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.
[157] J. G. Zabolitzky,et al. Atomic and molecular correlation energies with explicitly correlated Gaussian geminals. III. Coupled cluster treatment for He, Be, H2, and LiH , 1984 .
[158] E. Clementi,et al. Gaussian functions in hylleraas‐CI calculations. I. Ground state energies for H2, HeH+, and H+3 , 1988 .
[159] Hans-Joachim Werner,et al. A simple and efficient CCSD(T)-F12 approximation. , 2007, The Journal of chemical physics.
[160] T. Helgaker,et al. Computation of two-electron Gaussian integrals for wave functions including the correlation factor r12exp(−γr122) , 2002 .
[161] R. Bartlett,et al. Open-shell analytical energy gradients for triple excitation many-body, coupled-cluster methods: MBPT(4), CCSD+T(CCSD), CCSD(T),and QCISD(T) , 1992 .
[162] Trygve Helgaker,et al. Basis-set convergence of correlated calculations on water , 1997 .
[163] J. G. Zabolitzky,et al. Atomic and molecular correlation energies with explicitly correlated Gaussian geminals. II. Perturbation treatment through third order for He, Be, H2, and LiH , 1983 .
[164] K. Szalewicz,et al. Gaussian Geminals in Coupled Cluster and Many-Body Perturbation Theories , 2003 .
[165] Ajit J. Thakkar,et al. Compact and accurate integral-transform wave functions. I. The 1 /sup 1/S state of the helium-like ions from H/sup -/ through Mg/sup 10 +/ , 1977 .
[166] Á. Nagy,et al. Ground- and excited-state cusp conditions for the electron density , 2001 .
[167] H. Nakatsuji,et al. Solving the Schrödinger equation of atoms and molecules without analytical integration based on the free iterative-complement-interaction wave function. , 2007, Physical review letters.
[168] J. Noga,et al. An explicitly correlated coupled cluster calculation of the helium–helium interatomic potential , 1995 .
[169] John M Simmie,et al. Accurate benchmark calculation of the reaction barrier height for hydrogen abstraction by the hydroperoxyl radical from methane. Implications for C(n)H(2n+2) where n = 2 --> 4. , 2008, The journal of physical chemistry. A.
[170] Vladimir I. Korobov,et al. Coulomb three-body bound-state problem: Variational calculations of nonrelativistic energies , 2000 .
[171] J. D. Morgan,et al. Variational calculations on the helium isoelectronic sequence , 1984 .
[172] Hans-Joachim Werner,et al. Simplified CCSD(T)-F12 methods: theory and benchmarks. , 2009, The Journal of chemical physics.
[173] Christof Hättig,et al. Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core–valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr , 2005 .
[174] Hans-Joachim Werner,et al. Accurate calculations of intermolecular interaction energies using explicitly correlated coupled cluster wave functions and a dispersion-weighted MP2 method. , 2009, The journal of physical chemistry. A.
[175] L. Adamowicz,et al. Lowest excitation energy of 9Be. , 2007, Physical review letters.
[176] W. D. Allen,et al. The barrier to linearity of water , 1999 .
[177] J. Noga,et al. Multireference R12 Coupled Cluster Theory , 2010 .
[178] R. Needs,et al. Quantum Monte Carlo simulations of solids , 2001 .
[179] James S. Sims,et al. Combined Configuration-Interaction—Hylleraas-Type Wave-Function Study of the Ground State of the Beryllium Atom , 1971 .
[180] Edward F. Valeev,et al. Analysis of the errors in explicitly correlated electronic structure theory. , 2005, Physical chemistry chemical physics : PCCP.
[181] L. Adamowicz,et al. Analytical energy gradient in variational calculations of the two lowest P3 states of the carbon atom with explicitly correlated Gaussian basis functions , 2010 .
[182] Poul Jørgensen,et al. Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy , 1998 .
[183] F. Harris. ANALYTIC EVALUATION OF THREE-ELECTRON ATOMIC INTEGRALS WITH SLATER WAVE FUNCTIONS , 1997 .
[184] Impact of Electron-Electron Cusp on Configuration Interaction Energies , 2001, cond-mat/0102536.
[185] W. Klopper,et al. Second-order electron-correlation and self-consistent spin-orbit treatment of heavy molecules at the basis-set limit. , 2010, The Journal of chemical physics.
[186] K. Singer,et al. Gaussian One‐ and Two‐Electron Wavefunctions , 1965 .
[187] W. Klopper,et al. Inclusion of the (T) triples correction into the linear‐r12 corrected coupled‐cluster model CCSD(R12) , 2006 .
[188] M. Quack,et al. HF dimer: Empirically refined analytical potential energy and dipole hypersurfaces from ab initio calculations , 1998 .
[189] Ludwik Adamowicz,et al. Five lowest S1 states of the Be atom calculated with a finite-nuclear-mass approach and with relativistic and QED corrections , 2009 .
[190] Robert J. Gdanitz,et al. A formulation of multiple-referenceCIwith terms linear in the interelectronic distances. II. An alternative ansatz: FORMULATION OFr12-MR-CI , 1995 .
[191] A survey of Gaussian two-electron functions , 1964 .
[192] S. Huzinaga,et al. Gaussian‐Type Functions for Polyatomic Systems. II , 1970 .
[193] J. Grossman,et al. Linear-scaling quantum Monte Carlo calculations. , 2001, Physical review letters.
[194] S. F. Boys,et al. The integral formulae for the variational solution of the molecular many-electron wave equation in terms of Gaussian functions with direct electronic correlation , 1960, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.
[195] Christof Hättig,et al. Explicitly Correlated Coupled-Cluster Theory , 2010 .
[196] Hans Peter Lüthi,et al. TOWARDS THE ACCURATE COMPUTATION OF PROPERTIES OF TRANSITION METAL COMPOUNDS : THE BINDING ENERGY OF FERROCENE , 1996 .
[197] D. Tew,et al. Sub-meV accuracy in first-principles computations of the ionization potentials and electron affinities of the atoms H to Ne , 2010 .
[198] L. Adamowicz,et al. Simultaneous optimization of molecular geometry and the wave function in a basis of Singer's n-electron explicitly correlated Gaussians , 2001 .
[199] N. Handy,et al. Hylleraas-type wavefunction for lithium hydride , 1977 .
[200] John C. Slater,et al. Note on Hartree's Method , 1930 .
[201] R. Porter,et al. Correlated wavefunctions, energies, and one‐electron radial densities for S states of the He atom , 1974 .
[202] K. Pachucki. Born-Oppenheimer potential for HeH + , 2010, 1007.0322.
[203] W. Klopper,et al. Perspective on “Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium” , 2000 .
[204] Georg Hetzer,et al. Multipole approximation of distant pair energies in local MP2 calculations , 1998 .
[205] J. Komasa,et al. Relativistic and QED corrections for the beryllium atom. , 2004, Physical review letters.
[206] Werner Kutzelnigg,et al. r12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l , 1985 .
[207] H. James,et al. A Correction and Addition to the Discussion of the Ground State of H2 , 1935 .
[208] C. David Sherrill,et al. High-Accuracy Quantum Mechanical Studies of π−π Interactions in Benzene Dimers , 2006 .
[209] M. Molski,et al. Convergence of experiment and theory on the pure vibrational spectrum of HeH(+). , 2006, Physical review letters.
[210] Robert J. Gdanitz,et al. The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD) , 1988 .
[211] Antonio Rizzo,et al. Selected topics in ab initio computational chemistry in both very small and very large chemical systems , 1991 .
[212] Jae Shin Lee,et al. Basis set convergence of correlated calculations on He, H2, and He2 , 2000 .
[213] J. G. Zabolitzky,et al. Atomic and molecular correlation energies with explicitly correlated Gaussian geminals. I. Second‐order perturbation treatment for He, Be, H2, and LiH , 1983 .
[214] Edward F. Valeev. Computation of precise two-electron correlation energies with imprecise Hartree–Fock orbitals , 2006 .
[215] W. Woźnicki,et al. Superposition of correlated configurations method. The ground state of H+3 , 1982 .
[216] W. Klopper,et al. Analytical nuclear gradients for the MP2-R12 method , 2007 .
[217] J. Almlöf,et al. Towards the one‐particle basis set limit of second‐order correlation energies: MP2‐R12 calculations on small Ben and Mgn clusters (n=1–4) , 1993 .
[218] Comments on configuration interaction combined with a correlation factor for two-electron atoms , 1971 .
[219] H. F. King,et al. Gaussian Geminals for Electron Pair Correlation , 1970 .
[220] R. T. Pack,et al. Cusp Conditions for Molecular Wavefunctions , 1966 .
[221] King,et al. Calculations on the 2S ground state of the lithium atom. , 1986, Physical review. A, General physics.
[222] H. James,et al. On the Ground State of Lithium , 1936 .
[223] L. Wolniewicz,et al. Accurate Adiabatic Treatment of the Ground State of the Hydrogen Molecule , 1964 .
[224] Angela K. Wilson,et al. Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon , 1996 .
[225] Sebastian Höfener,et al. Slater-type geminals in explicitly-correlated perturbation theory: application to n-alkanols and analysis of errors and basis-set requirements. , 2008, Physical chemistry chemical physics : PCCP.
[226] W. Klopper,et al. Similarity-Transformed Hamiltonians by Means of Gaussian-Damped Interelectronic Distances , 2003 .
[227] A. Preiskorn,et al. Variational calculations for the ground state of H3 , 1984 .
[228] J. Rychlewski. On the use of explicitly correlated functions in variational computations for small molecules , 1994 .
[229] K. Szalewicz,et al. On the multipole structure of exchange dispersion energy in the interaction of two helium atoms , 1977 .
[230] Robert J. Gdanitz,et al. Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI: the ground state potential energy curve of N2 , 1998 .
[231] Seiichiro Ten-no,et al. New implementation of second-order Møller-Plesset perturbation theory with an analytic Slater-type geminal. , 2007, The Journal of chemical physics.
[232] T. Crawford,et al. The electron cusp condition and the virial ratio as indicators of basis set quality , 2003 .
[233] Davidson,et al. Ground-state correlation energies for two- to ten-electron atomic ions. , 1991, Physical review. A, Atomic, molecular, and optical physics.
[234] R. Bartlett,et al. Elimination of Coulombic infinities through transformation of the Hamiltonian , 1998 .
[235] Á. Nagy,et al. Ground-and excited-state cusp conditions for the pair density , 2010 .
[236] Adrian J Mulholland,et al. High-accuracy computation of reaction barriers in enzymes. , 2006, Angewandte Chemie.
[237] G. A. Petersson,et al. MP2/CBS atomic and molecular benchmarks for H through Ar. , 2010, The Journal of chemical physics.
[238] K. Vogiatzis,et al. Interference-corrected explicitly-correlated second-order perturbation theory , 2011 .
[239] Stanisl,et al. Second‐order correlation energy for H2O using explicitly correlated Gaussian geminals , 1995 .
[240] S. J. Cole,et al. Towards a full CCSDT model for electron correlation , 1985 .
[241] D. Tew,et al. Low energy hydrogenation products of extended pi systems CnH2x: a density functional theory search strategy, benchmarked against CCSD(T), and applied to C60. , 2008, The Journal of chemical physics.
[242] Toru Shiozaki,et al. Explicitly correlated multireference configuration interaction: MRCI-F12. , 2011, The Journal of chemical physics.
[243] M. Olzmann,et al. Accurate computational determination of the binding energy of the SO3 x H2O complex. , 2006, The Journal of chemical physics.
[244] W. Kutzelnigg,et al. Potential energy surface of the H+3 ground state in the neighborhood of the minimum with microhartree accuracy and vibrational frequencies derived from it , 1994 .
[245] Y. Öhrn,et al. On the Calculation of Some Atomic Integrals Containing Functions of r12, r13, and r23 , 1963 .
[246] Edward F. Valeev,et al. Universal perturbative explicitly correlated basis set incompleteness correction. , 2009, The Journal of chemical physics.
[247] C. Pekeris,et al. Ground State of Two-Electron Atoms , 1958 .
[248] Hiroshi Nakatsuji,et al. Solving the Schrödinger equation of helium and its isoelectronic ions with the exponential integral (Ei) function in the free iterative complement interaction method. , 2008, Physical chemistry chemical physics : PCCP.
[249] G. W. F. Drake,et al. High Precision Theory of Atomic Helium , 1999 .
[250] Wilfried Meyer,et al. PNO-CI and CEPA studies of electron correlation effects , 1974 .
[251] H. Monkhorst,et al. Accurate Hartree–Fock wave functions without exponent optimization , 1984 .
[252] Edward F. Valeev,et al. Evaluation of two-electron integrals for explicit r12 theories , 2000 .
[253] L. Adamowicz,et al. Implementation of analytical first derivatives for evaluation of the many‐body nonadiabatic wave function with explicitly correlated Gaussian functions , 1992 .
[254] P. Geerlings,et al. Electron affinities of the first- and second-row atoms: Benchmark ab initio and density-functional calculations , 1999, physics/9902026.
[255] R. D. Poshusta,et al. Implementation of gradient formulas for correlated gaussians: He, ∞He, Ps2, 9Be, and ∞Be test results , 1997 .
[256] Walter Thiel,et al. Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase. , 2008, The Journal of chemical physics.
[257] M. Puchalski,et al. Ground-state wave function and energy of the lithium atom (7 pages) , 2006, physics/0601213.
[258] K. Szalewicz,et al. New effective strategy of generating Gaussian‐type geminal basis sets for correlation energy calculations , 1994 .
[259] Edward F. Valeev. Improving on the resolution of the identity in linear R12 ab initio theories , 2004 .
[260] Toru Shiozaki,et al. Explicitly correlated multireference configuration interaction with multiple reference functions: avoided crossings and conical intersections. , 2011, The Journal of chemical physics.
[261] James B. Anderson,et al. A random‐walk simulation of the Schrödinger equation: H+3 , 1975 .
[262] Charles Schwartz,et al. Experiment and Theory in Computations of the He Atom Ground State , 2002, physics/0208004.
[263] H. F. King,et al. Electron Correlation in Closed Shell Systems. I. Perturbation Theory Using Gaussian‐Type Geminals , 1972 .
[264] Jeremiah J. Wilke,et al. The subtleties of explicitly correlated Z-averaged perturbation theory: choosing an R12 method for high-spin open-shell molecules. , 2009, The Journal of chemical physics.
[265] Evaluation of two-electron integrals including the factors r12kexp(−γr212) over Cartesian Gaussian functions , 2004 .
[266] L. Adamowicz,et al. Perturbation calculation of molecular correlation energy using Gaussian-type geminals. Second-order pair energies of LiH and BH , 1978 .
[267] H. Monkhorst,et al. Random tempering of Gaussian‐type geminals. III. Coupled pair calculations on lithium hydride and beryllium , 1988 .
[268] J. Noga,et al. Explicitly correlated coupled cluster F12 theory with single and double excitations. , 2008, The Journal of chemical physics.
[269] F. Harris. Recurrence formulas for fully exponentially correlated four-body wave functions , 2009, 0901.3942.
[270] W. Hackbusch,et al. Quantum Monte Carlo study of the transcorrelated method for correlation factors , 2010 .
[271] Andreas Glöss,et al. Explicitly correlated second-order perturbation theory calculations on molecules containing heavy main-group elements , 2008 .
[272] Ernest R. Davidson,et al. Size consistency in the dilute helium gas electronic structure , 1977 .
[273] Poul Jørgensen,et al. The second-order approximate coupled cluster singles and doubles model CC2 , 1995 .
[274] Jules W. Moskowitz,et al. Correlated Monte Carlo wave functions for the atoms He through Ne , 1990 .
[275] M. Quack,et al. A new ab initio based six-dimensional semi-empirical pair interaction potential for HF , 1996 .
[276] Trygve Helgaker,et al. Basis-set convergence of the molecular electric dipole moment , 1999 .
[277] Remiddi. Analytic value of the atomic three-electron correlation integral with Slater wave functions. , 1991, Physical review. A, Atomic, molecular, and optical physics.
[278] Christof Hättig,et al. CC2 excitation energy calculations on large molecules using the resolution of the identity approximation , 2000 .
[279] T. Martínez,et al. Variational geminal-augmented multireference self-consistent field theory: two-electron systems. , 2010, The Journal of chemical physics.
[280] Edward F. Valeev,et al. Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer , 2002 .
[281] Wojciech Cencek,et al. Accurate relativistic energies of one‐ and two‐electron systems using Gaussian wave functions , 1996 .
[282] G. E. Brown,et al. On the interaction of two electrons , 1951, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.
[283] James B. Anderson,et al. Quantum chemistry by random walk. H 2P, H+3D3h1A′1, H23Σ+u, H41Σ+g, Be 1S , 1976 .
[284] D. Hartree. The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods , 1928, Mathematical Proceedings of the Cambridge Philosophical Society.
[285] D. Clary. Variational calculations on many-electron diatomic molecules using Hylleraas-type wavefunctions , 1977 .
[286] R. D. Poshusta. Nonadiabatic singer polymal wave functions for three‐particle systems , 1983 .
[287] Hongjun Luo. Complete optimisation of multi-configuration Jastrow wave functions by variational transcorrelated method. , 2011, The Journal of chemical physics.
[288] J. Komasa. Dipole and quadrupole polarizabilities and shielding factors of beryllium from exponentially correlated Gaussian functions , 2001 .
[289] L. Adamowicz,et al. High-accuracy calculations of the ground, 1 1A1', and the 2 1A1', 2 3A1', and 1 1E' excited states of H3+. , 2009, The Journal of chemical physics.
[290] H. Kleindienst,et al. Hylleraas–CI with linked correlation terms , 1993 .
[291] 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.
[292] Jacek Komasa,et al. Theoretical Determination of the Dissociation Energy of Molecular Hydrogen. , 2009, Journal of chemical theory and computation.
[293] Peter T. A. Galek,et al. Hartree–Fock orbitals which obey the nuclear cusp condition , 2005 .
[294] Werner Kutzelnigg,et al. Rates of convergence of the partial‐wave expansions of atomic correlation energies , 1992 .
[295] James S Sims,et al. High precision variational calculations for the Born-Oppenheimer energies of the ground state of the hydrogen molecule. , 2006, The Journal of chemical physics.
[296] W. Klopper,et al. Extensions of r12 corrections to CC2-R12 for excited states. , 2006, The Journal of chemical physics.
[297] Edward F. Valeev,et al. Second-order Møller-Plesset theory with linear R12 terms (MP2-R12) revisited: auxiliary basis set method and massively parallel implementation. , 2004, The Journal of chemical physics.
[298] K. Szalewicz,et al. Infinite‐order functional for nonlinear parameters optimization in explicitly correlated coupled cluster theory , 2009 .
[299] J. Stanton. Why CCSD(T) works: a different perspective , 1997 .
[300] R. Sack,et al. Ground State of Systems of Three Particles with Coulomb Interaction , 1960 .
[301] J. Sims,et al. Hylleraas-configuration-interaction study of the 2 2 S ground state of neutral lithium and the first five excited 2 S states , 2009 .
[302] S. F. Boys. Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to Another , 1960 .
[303] Christof Hättig,et al. Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets , 2007 .
[304] A. Köhn. Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations. , 2010, The Journal of chemical physics.
[305] D. Tew,et al. Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12. , 2010, The Journal of chemical physics.
[306] J. R. Flores. New benchmarks for the second-order correlation energies of Ne and Ar through the finite element MP2 method† , 2008 .
[307] R. Metzger,et al. Piecewise polynomial configuration interaction natural orbital study of 1 s2 helium , 1979 .
[308] Christof Hättig,et al. The MP2‐F12 method in the TURBOMOLE program package , 2011, J. Comput. Chem..
[309] J. Noga,et al. Explicitly correlated R12 coupled cluster calculations for open shell systems , 2000 .
[310] J. F. Perkins. Atomic Integrals Containing r23λ r31μ r12v , 1968 .
[311] J. Rychlewski,et al. Many‐electron explicitly correlated Gaussian functions. II. Ground state of the helium molecular ion He+2 , 1995 .
[312] Wim Klopper,et al. Computation of some new two-electron Gaussian integrals , 1992 .
[313] J. Noga,et al. Static electrical response properties of F−, Ne, and HF using explicitly correlated R12 coupled cluster approach , 2001 .
[314] J. Noga,et al. High excitations in coupled-cluster series: vibrational energy levels of ammonia , 2004 .
[315] L. Adamowicz,et al. Accurate one-dimensional potential energy curve of the linear (H2)2 cluster. , 2010, The Journal of chemical physics.
[316] R. Bartlett,et al. Coupled-cluster theory in quantum chemistry , 2007 .
[317] Peter Pulay,et al. Second-order Møller–Plesset calculations with dual basis sets , 2003 .
[318] M. Olzmann,et al. Thermochemistry of the HOSO2+O2 association reaction and enthalpy of formation of HOSO4: A quantum chemical study , 2009 .
[319] D. Tew,et al. Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods , 2009 .
[320] G. A. Petersson,et al. The CCSD(T) complete basis set limit for Ne revisited. , 2008, The Journal of chemical physics.
[321] L. Adamowicz,et al. Multicenter and multiparticle integrals for explicitly correlated cartesian gaussian‐type functions , 1992 .
[322] V. Zotev,et al. Analytic evaluation of four-particle integrals with complex parameters , 2002 .
[323] Kozlowski,et al. Nonadiabatic variational calculations for the ground state of the positronium molecule. , 1993, Physical review. A, Atomic, molecular, and optical physics.
[324] David Feller,et al. Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons. , 2010, The Journal of chemical physics.
[325] C. Schwartz,et al. Importance of Angular Correlations between Atomic Electrons , 1962 .
[326] C. Pekeris,et al. Logarithmic Terms in the Wave Functions of the Ground State of Two-Electron Atoms , 1966 .
[327] H. Monkhorst,et al. Random tempering of Gaussian‐type geminals. II. Molecular systems , 1987 .
[328] Emily A. Carter,et al. Pseudospectral full configuration interaction , 1992 .
[329] W. Kutzelnigg,et al. Møller-plesset calculations taking care of the correlation CUSP , 1987 .
[330] Robert J. Gdanitz,et al. An accurate interaction potential for neon dimer (Ne2) , 2001 .
[331] P. Taylor,et al. Molecular integrals over Gaussian-type geminal basis functions , 1997 .
[332] W. Kutzelnigg,et al. CID and CEPA calculations with linear r12 terms , 1991 .
[333] Pierre Valiron,et al. Improved algorithm for triple-excitation contributions within the coupled cluster approach , 2005 .
[334] A. Varandas. Basis-set extrapolation of the correlation energy , 2000 .
[335] C. Hättig,et al. Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties , 2010 .
[336] Edward F. Valeev,et al. Equations of explicitly-correlated coupled-cluster methods. , 2008, Physical chemistry chemical physics : PCCP.
[337] W. Kołos,et al. Accurate Electronic Wave Functions for the H 2 Molecule , 1960 .
[338] W. Kutzelnigg. The principle-quantum-number (and the radial-quantum-number) expansion of the correlation energy of two-electron atoms. , 2008, Physical chemistry chemical physics : PCCP.
[339] T. Koga. Hylleraas six‐term wave function: Correction , 1990 .
[340] N. Handy. The transcorrelated method for accurate correlation energies using gaussian-type functions: examples on He, H2, LiH and H2O , 2002 .
[341] J. G. Zabolitzky,et al. Atomic and molecular correlation energies with explicitly correlated Gaussian geminals. IV. A simplified treatment of strong orthogonality in MBPT and coupled cluster calculations , 1984 .
[342] L. Adamowicz,et al. Very accurate potential energy curve of the LiH molecule. , 2011, The Journal of chemical physics.
[343] G. A. Petersson,et al. Complete basis set correlation energies. I. The asymptotic convergence of pair natural orbital expansions , 1981 .
[344] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[345] S. Ten-no. Three-electron integral evaluation in the transcorrelated method using a frozen Gaussian geminal , 2000 .
[346] J. Noga,et al. Linear R12 Terms in Coupled Cluster Theory , 2003 .
[347] P. Botschwina,et al. Weak interactions in ion–ligand complexes of C3H3(+) isomers: competition between H-bound and C-bound structures in c-C3H3(+)·L and H2CCCH(+)·L (L = Ne, Ar, N2, CO2, and O2). , 2011, Physical chemistry chemical physics : PCCP.
[348] F. Manby,et al. An explicitly correlated second order Møller-Plesset theory using a frozen Gaussian geminal. , 2004, The Journal of chemical physics.
[349] W. D. Allen,et al. Complete basis set limit studies of conventional and R12 correlation methods: The silicon dicarbide (SiC2) barrier to linearity , 2003 .
[350] A. A. Frost,et al. Hydrogen Molecule Energy Calculation by Correlated Molecular Orbitals , 1951 .
[351] J. Noga,et al. The performance of the explicitly correlated coupled cluster method. I. The four‐electron systems Be, Li−, and LiH , 1995 .
[352] Edward F. Valeev,et al. Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation. , 2008, Physical chemistry chemical physics : PCCP.
[353] T. Helgaker,et al. Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics. , 2007, Physical chemistry chemical physics : PCCP.
[354] C. Hättig,et al. Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models. , 2009, The Journal of chemical physics.
[355] Robert J. Gdanitz,et al. A formulation of multiple-reference CI with terms linear in the interelectronic distances , 1993 .
[356] H. Lüthi,et al. An ab initio derived torsional potential energy surface for (H2O)3. II. Benchmark studies and interaction energies , 1995 .
[357] T. Koga. Hylleraas and Kinoshita wave functions: Revision and correction , 1991 .
[358] G. Drake,et al. Variational eigenvalues for the S states of helium , 1994 .
[359] T. Koga. Hylleraas wave functions revisited , 1992 .
[360] Edward F. Valeev,et al. Variational formulation of perturbative explicitly-correlated coupled-cluster methods. , 2008, Physical chemistry chemical physics : PCCP.
[361] Henry F. Schaefer,et al. On the evaluation of analytic energy derivatives for correlated wave functions , 1984 .
[362] The convergence of the Rayleigh-Ritz Method in quantum chemistry: I. the criteria of convergence , 1977 .
[363] J. Rychlewski,et al. Benchmark calculations for two-electron systems using explicitly correlated Gaussian functions , 1995 .
[364] R. Grimm,et al. Monte-Carlo solution of Schrödinger's equation☆ , 1971 .
[365] Hans-Joachim Werner,et al. Explicitly correlated RMP2 for high-spin open-shell reference states. , 2008, The Journal of chemical physics.
[366] Wim Klopper,et al. Orbital-invariant formulation of the MP2-R12 method , 1991 .
[367] J. Gauss,et al. Basis set limit CCSD(T) harmonic vibrational frequencies. , 2007, The journal of physical chemistry. A.
[368] J. Noga,et al. Implementation of the CCSD(T)-F12 method using cusp conditions. , 2008, Physical chemistry chemical physics : PCCP.
[369] J. Noga,et al. Proton Affinity and Enthalpy of Formation of Formaldehyde , 2009 .
[370] M. Ruiz. Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. I. Three-electron integrals , 2009 .
[371] Kimihiko Hirao,et al. Multireference Møller-Plesset method , 1992 .
[372] Claudia Filippi,et al. Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods? , 2009, Journal of chemical theory and computation.
[373] N. Handy. On the minimization of the variance of the transcorrelated hamiltonian , 1971 .
[374] L. Wolniewicz,et al. Potential‐Energy Curve for the B1Σu+ State of the Hydrogen Molecule , 1966 .
[375] W. Kutzelnigg,et al. MP2-R12 calculations on the relative stability of carbocations , 1990 .
[376] P. Gill,et al. Communication: A new approach to dual-basis second-order Møller-Plesset calculations. , 2011, The Journal of chemical physics.
[377] D. Tew,et al. Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence. , 2008, The Journal of chemical physics.
[378] Jan M. L. Martin. Ab initio total atomization energies of small molecules — towards the basis set limit , 1996 .
[379] Wojciech Cencek,et al. Benchmark calculations for He2+ and LiH molecules using explicitly correlated Gaussian functions , 2000 .
[380] L. Adamowicz,et al. Newton–Raphson optimization of the many‐body nonadiabatic wave function expressed in terms of explicitly correlated Gaussian functions , 1992 .
[381] T. Helgaker,et al. The geminal basis in explicitly correlated wave functions , 2009 .
[382] Werner Kutzelnigg,et al. Hund's rules, the alternating rule, and symmetry holes , 1993 .
[383] J. Noga,et al. Coupled cluster theory that takes care of the correlation cusp by inclusion of linear terms in the interelectronic coordinates , 1994 .
[384] W. Klopper,et al. Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Møller-Plesset Level , 2010 .
[385] Stefan Grimme,et al. Toward the exact solution of the electronic Schrödinger equation for noncovalent molecular interactions: worldwide distributed quantum monte carlo calculations. , 2008, The journal of physical chemistry. A.
[386] Mihály Kállay,et al. Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory. , 2006, The Journal of chemical physics.
[387] Debashis Mukherjee,et al. Cumulant expansion of the reduced density matrices , 1999 .
[388] Donald G. Truhlar,et al. Basis-set extrapolation , 1998 .
[389] C. Samson,et al. Benchmarking ethylene and ethane: second-order Møller–Plesset pair energies for localized molecular orbitals , 2004 .
[390] Søren Fournais,et al. Sharp Regularity Results for Coulombic Many-Electron Wave Functions , 2003, math-ph/0312060.
[391] D. Truhlar,et al. Geometry Optimization with an Infinite Basis Set , 1999 .
[392] D. Ceperley,et al. Monte Carlo simulation of a many-fermion study , 1977 .
[393] S. Ten-no,et al. Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory , 2003 .
[394] Trygve Helgaker,et al. Basis‐set completeness profiles in two dimensions , 2002, J. Comput. Chem..
[395] A. Thakkar,et al. Compact Hylleraas-type wavefunctions for the lithium isoelectronic sequence , 2002 .
[396] Robert J. Gdanitz,et al. Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-) multireference configuration interaction. III. Electron affinities of first-row atoms , 1999 .
[397] H. Kleindienst,et al. The atomic three‐body problem. An accurate lower bond calculation using wave functions with logarithmic terms , 1990 .
[398] S. Ten-no,et al. Explicitly correlated second-order Møller-Plesset perturbation theory for unrestricted Hartree-Fock reference functions with exact satisfaction of cusp conditions. , 2009, The Journal of chemical physics.
[399] H. Nakatsuji,et al. LiH potential energy curves for ground and excited states with the free complement local Schrödinger equation method , 2010 .
[400] E. Hylleraas. The Schrödinger Two-Electron Atomic Problem , 1964 .
[401] K. Szalewicz,et al. Helium Dimer Interaction Energies from Gaussian Geminal and Orbital Calculations , 2004 .
[402] So Hirata,et al. Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations. , 2008, The Journal of chemical physics.
[403] F. Manby,et al. Efficient Explicitly Correlated Coupled-Cluster Approximations , 2010 .
[404] J. Noga,et al. R12-calibrated H2O-H2 interaction: full dimensional and vibrationally averaged potential energy surfaces. , 2008, The Journal of chemical physics.
[405] Trygve Helgaker,et al. Molecular Electronic-Structure Theory: Helgaker/Molecular Electronic-Structure Theory , 2000 .
[406] James S. Sims,et al. High‐precision Hy–CI variational calculations for the ground state of neutral helium and helium‐like ions , 2002 .
[407] P. Knowles,et al. An efficient internally contracted multiconfiguration–reference configuration interaction method , 1988 .
[408] J. V. Lenthe,et al. State of the Art in Counterpoise Theory , 1994 .
[409] 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.
[410] W. Kutzelnigg. Theory of Electron Correlation , 2003 .
[411] N. H. March,et al. Nuclear cusp conditions for components of the molecular energy density relevant for density-functional theory , 2000 .
[412] W. Klopper. Limiting values for Mo/ller–Plesset second‐order correlation energies of polyatomic systems: A benchmark study on Ne, HF, H2O, N2, and He...He , 1995 .
[413] W. Klopper. Highly accurate coupled-cluster singlet and triplet pair energies from explicitly correlated calculations in comparison with extrapolation techniques , 2001 .
[414] Werner Kutzelnigg,et al. Theory of the expansion of wave functions in a gaussian basis , 1994 .
[415] J. Noga,et al. Accurate quantum-chemical prediction of enthalpies of formation of small molecules in the gas phase. , 2003, Chemphyschem : a European journal of chemical physics and physical chemistry.
[416] Trygve Helgaker,et al. Quantitative quantum chemistry , 2008 .
[417] C. Ceccarelli,et al. Rotational excitation of formaldehyde by hydrogen molecules: ortho-H_2CO at low temperature , 2009 .
[418] W. Kutzelnigg,et al. Correlation Coefficients for Electronic Wave Functions , 1968 .
[419] Vladimir I. Korobov. Nonrelativistic ionization energy for the helium ground state , 2002 .
[420] R. D. Poshusta,et al. Correlated Gaussian wavefunctions for H3 , 1973 .
[421] H. Schwartz. Ritz-Hylleraas Solutions of the Ground State of Two-Electron Atoms Involving Fractional Powers , 1960 .
[422] S. Ten-no. A simple F12 geminal correction in multi-reference perturbation theory , 2007 .
[423] Wojciech Cencek,et al. Sub-microhartree accuracy potential energy surface for H3+ including adiabatic and relativistic effects. I. Calculation of the potential points , 1998 .
[424] J. D. Morgan,et al. Erratum: Rates of convergence of the partial-wave expansions of atomic correlation energies [J. Chem. Phys. 96, 4484 (1992)] , 1992 .
[425] R. Christoffersen,et al. Explicitly correlated configuration interaction wavefunctions using spherical Gaussians. Formulation and initial application to LiH , 1975 .
[426] Peter Pulay,et al. Fourth‐order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method , 1987 .
[427] G. Łach,et al. Relativistic and quantum electrodynamics effects in the helium pair potential. , 2010, Physical review letters.
[428] Wim Klopper,et al. CC-R12, a correlation cusp corrected coupled-cluster method with a pilot application to the Be2 potential curve , 1992 .
[429] S. Ten-no. A feasible transcorrelated method for treating electronic cusps using a frozen Gaussian geminal , 2000 .
[430] N. Handy,et al. Some investigations of the MP2-R12 method , 1991 .
[431] L. Adamowicz,et al. New more accurate calculations of the ground state potential energy surface of H(3) (+). , 2009, The Journal of chemical physics.
[432] P. Taylor,et al. Symmetry-adapted integrals over many-electron basis functions and operators , 2001 .
[433] David H. Bailey,et al. INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS B: ATOMIC, MOLECULAR AND OPTICAL PHYSICS , 2003 .
[434] Sven Larsson,et al. Calculations on the 2 S Ground State of the Lithium Atom Using Wave Functions of Hylleraas Type , 1968 .
[435] Edward F. Valeev,et al. Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field. , 2010, The Journal of chemical physics.
[436] W. Kutzelnigg,et al. Explicitly correlated potential energy surface of , including relativistic and adiabatic corrections , 2006, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.
[437] J. Noga,et al. Erratum: “The accuracy of atomization energies from explicitly correlated coupled-cluster calculations” [J. Chem. Phys. 115, 2022 (2001)] , 2001 .
[438] J. Sims,et al. Mathematical and computational science issues in high precision Hylleraas-configuration interaction variational calculations: III. Four-electron integrals , 2004 .
[439] T. Shiozaki. Evaluation of Slater-type geminal integrals using tailored Gaussian quadrature , 2009 .
[440] N. Handy,et al. CI-Hylleraas variational calculation on the ground state of the neon atom , 1976 .
[441] T. Helgaker,et al. Accurate molecular geometries of the protonated water dimer , 2000 .
[442] F. Harris. Gegenbauer expansions for three-electron integrals , 2005 .
[443] J. G. Zabolitzky,et al. A new functional for variational calculation of atomic and molecular second-order correlation energies , 1982 .
[444] R. Gdanitz,et al. Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r12-) multireference configuration interaction. VII. The hydrogen fluoride molecule. , 2005, The Journal of chemical physics.
[445] Kalju Kahn,et al. Convergence of third order correlation energy in atoms and molecules , 2007, J. Comput. Chem..
[446] Hiroshi Nakatsuji,et al. Solving the Schrodinger equation for helium atom and its isoelectronic ions with the free iterative complement interaction (ICI) method. , 2007, The Journal of chemical physics.
[447] Omar Valsson,et al. Photoisomerization of Model Retinal Chromophores: Insight from Quantum Monte Carlo and Multiconfigurational Perturbation Theory , 2010 .
[448] Jeremiah J. Wilke,et al. Spin-Restriction in Explicitly Correlated Coupled Cluster Theory: The Z-Averaged CCSD(2)R12 Approach. , 2011, Journal of chemical theory and computation.
[449] D. Tew,et al. Heat of formation of the HOSO2 radical from accurate quantum chemical calculations. , 2008, The Journal of chemical physics.
[450] Hans-Joachim Werner,et al. Eliminating the domain error in local explicitly correlated second-order Møller-Plesset perturbation theory. , 2008, The Journal of chemical physics.
[451] J. Komasa. Lower bounds to the dynamic dipole polarizability of beryllium , 2002 .
[452] W. D. Allen,et al. Anharmonic force field, vibrational energies, and barrier to inversion of SiH3− , 2000 .
[453] S. F. Boys,et al. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors , 1970 .
[454] Nakatsuka,et al. Excess-path-length distribution of fast charged particles. , 1987, Physical review. D, Particles and fields.
[455] L. Wolniewicz. NONADIABATIC ENERGIES OF THE GROUND STATE OF THE HYDROGEN MOLECULE , 1995 .
[456] D. Tew,et al. Accurate computational thermochemistry from explicitly correlated coupled-cluster theory , 2010 .
[457] L. Adamowicz,et al. Nonrelativistic molecular quantum mechanics without approximations: electron affinities of LiH and LiD. , 2004, The Journal of chemical physics.
[458] K. Szalewicz,et al. Analytic first-order properties from explicitly correlated many-body perturbation theory and Gaussian geminal basis , 1998 .
[459] J. Noga,et al. Second order explicitly correlated R12 theory revisited: a second quantization framework for treatment of the operators' partitionings. , 2007, The Journal of chemical physics.
[460] H. James,et al. The Ground State of the Hydrogen Molecule , 1933 .
[461] K. Szalewicz,et al. Gaussian geminals in explicitly correlated coupled cluster theory including single and double excitations , 1999 .
[462] T. Crawford,et al. Sources of error in electronic structure calculations on small chemical systems. , 2006, The Journal of chemical physics.
[463] D. Schwenke. The extrapolation of one-electron basis sets in electronic structure calculations: how it should work and how it can be made to work. , 2005, The Journal of chemical physics.
[464] J. G. Zabolitzky,et al. Atomic and molecular correlation energies with explicitly correlated Gaussian geminals. V. Cartesian Gaussian geminals and the neon atom , 1986 .
[465] J. Aguilera-Iparraguirre,et al. The phenyl + phenyl reaction as pathway to benzynes: An experimental and theoretical study , 2011 .
[466] S. Ten-no,et al. Basis set limits of the second order Moller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene. , 2007, The Journal of chemical physics.
[467] P. Botschwina,et al. On the equilibrium structures of the complexes H2C3H+ · Ar and c-C3H3(+) · Ar: results of explicitly correlated coupled cluster calculations. , 2011, The Journal of chemical physics.
[468] H. Kleindienst,et al. Atomic integrals in Hylleraas-CI calculations with double-linked correlation terms , 1995 .
[469] G. A. Petersson,et al. Interference effects in pair correlation energies: Helium L‐limit energies , 1981 .
[470] Wilfried Meyer,et al. PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane , 1973 .
[471] M. Head‐Gordon,et al. A fifth-order perturbation comparison of electron correlation theories , 1989 .
[472] R. Gdanitz. Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI. , 1999 .
[473] J. Aguilera-Iparraguirre,et al. Accurate ab initio computation of thermochemical data for C3Hx (x=0,…,4) species , 2008 .
[474] J. Sauer,et al. Quantum chemical modeling of zeolite-catalyzed methylation reactions: toward chemical accuracy for barriers. , 2009, Journal of the American Chemical Society.
[475] Trygve Helgaker,et al. Basis set convergence of the interaction energy of hydrogen-bonded complexes , 1999 .
[476] J. Almlöf,et al. Dual basis sets in calculations of electron correlation , 1991 .
[477] G. Drake. High precision variational calculations for the 1s21S state of H − and the 1s21s, 1s2s 1s and 1s2s 3s states of helium , 1988 .
[478] Wim Klopper,et al. Computational determination of equilibrium geometry and dissociation energy of the water dimer , 2000 .
[479] Edward F. Valeev,et al. The second-order Mo/ller–Plesset limit for the barrier to linearity of water , 2001 .
[480] F. Manby,et al. Explicitly correlated second-order perturbation theory using density fitting and local approximations. , 2006, The Journal of chemical physics.
[481] Morgan,et al. Fock's expansion, Kato's cusp conditions, and the exponential ansatz. , 1991, Physical review. A, Atomic, molecular, and optical physics.
[482] N. Handy,et al. A first solution, for LiH, of a molecular transcorrelated wave equation by means of restricted numerical integration , 1969, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.
[483] 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.
[484] W. Klopper,et al. Coupled-cluster theory with simplified linear-r(12) corrections: the CCSD(R12) model. , 2005, The Journal of chemical physics.
[485] So Hirata,et al. Higher-order explicitly correlated coupled-cluster methods. , 2009, The Journal of chemical physics.
[486] D. Tew,et al. Towards the Hartree-Fock and coupled-cluster singles and doubles basis set limit: A study of various models that employ single excitations into a complementary auxiliary basis set. , 2010, The Journal of chemical physics.
[487] Guntram Rauhut,et al. Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory. , 2009, The Journal of chemical physics.
[488] K. Szalewicz,et al. Symmetry-adapted double-perturbation analysis of intramolecular correlation effects in weak intermolecular interactions , 1979 .
[489] W. Nörtershäuser,et al. Erratum: High Precision Atomic Theory for Li and Be + : QED Shifts and Isotope Shifts [Phys. Rev. Lett. 100, 243002 (2008)] , 2009 .
[490] Robert J. Gdanitz. ACCURATELY SOLVING THE ELECTRONIC SCHRODINGER EQUATION OF ATOMS AND MOLECULES USING EXPLICITLY CORRELATED (R12-)MR-CI IV. THE HELIUM DIMER (HE2) , 1999 .
[491] R. Hill,et al. Rates of convergence and error estimation formulas for the Rayleigh–Ritz variational method , 1985 .
[492] SHARP REGULARITY RESULTS FOR MANY-ELECTRONWAVE FUNCTIONSS , 2004 .
[493] K. Szalewicz,et al. COMPLETENESS CRITERIA FOR EXPLICITLY CORRELATED GAUSSIAN GEMINAL BASES OF AXIAL SYMMETRY , 1997 .
[494] R. Needs,et al. Jastrow correlation factor for atoms, molecules, and solids , 2004, 0801.0378.
[495] Jacek Komasa,et al. Explicitly Correlated Functions in Variational Calculations , 2003 .
[496] Trygve Helgaker,et al. A priori calculation of molecular properties to chemical accuracy , 2004 .
[497] D. R. Hartree,et al. The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part II. Some Results and Discussion , 1928, Mathematical Proceedings of the Cambridge Philosophical Society.
[498] Edward F. Valeev. Combining explicitly correlated R12 and Gaussian geminal electronic structure theories. , 2006, The Journal of chemical physics.
[499] Frank Neese,et al. Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods? , 2011, Journal of chemical theory and computation.
[500] R. Mcweeny. Some Recent Advances in Density Matrix Theory , 1960 .
[501] S. F. Boys. Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system , 1950, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.
[502] J. Noga,et al. Multireference F12 coupled cluster theory: The Brillouin-Wigner approach with single and double excitations , 2011 .
[503] N. Handy,et al. A condition to remove the indeterminacy in interelectronic correlation functions , 1969, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.
[504] J. Sims,et al. Mathematical and computational science issues in high precision Hylleraas–configuration interaction variational calculations: II. Kinetic energy and electron–nucleus interaction integrals , 2007 .
[505] N. Handy,et al. A calculation for the energies and wavefunctions for states of neon with full electronic correlation accuracy , 1969, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.
[506] Frederick R. Manby,et al. Density fitting in second-order linear-r12 Møller–Plesset perturbation theory , 2003 .
[507] R. Gdanitz. Accurately solving the electronic Schrödinger equation of atoms and molecules by extrapolating to the basis set limit. I. The helium dimer (He2) , 2000 .
[508] Kirk A Peterson,et al. Optimized auxiliary basis sets for explicitly correlated methods. , 2008, The Journal of chemical physics.
[509] K. Szalewicz,et al. Helium dimer potential from symmetry-adapted perturbation theory calculations using large Gaussian geminal and orbital basis sets , 1997 .
[510] Debashis Mukherjee,et al. Normal order and extended Wick theorem for a multiconfiguration reference wave function , 1997 .
[511] Paul G. Mezey,et al. A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions , 1989 .
[512] J. Simons,et al. Transition-state energy and geometry, exothermicity, and van der Waals wells on the F + H2 --> FH + H ground-state surface calculated at the r12-ACPF-2 level. , 2006, The journal of physical chemistry. A.
[513] S. Ten-no,et al. Implementation of the CCSD(T)(F12) method using numerical quadratures , 2009 .
[514] Hans Peter Lüthi,et al. Ab initio computations close to the one‐particle basis set limit on the weakly bound van der Waals complexes benzene–neon and benzene–argon , 1994 .
[515] Joseph R. Lane,et al. Explicit correlation and intermolecular interactions: investigating carbon dioxide complexes with the CCSD(T)-F12 method. , 2011, The Journal of chemical physics.
[516] J. Noga,et al. CH5+ : THE STORY GOES ON. AN EXPLICITLY CORRELATED COUPLED-CLUSTER STUDY , 1997 .
[517] N. Handy,et al. The determination of energies and wavefunctions with full electronic correlation , 1969, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.
[518] L. Adamowicz,et al. How to calculate H3 better. , 2009, The Journal of chemical physics.
[519] 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.
[520] K. Szalewicz,et al. Explicitly-correlated Gaussian geminals in electronic structure calculations , 2010 .
[521] H. Kjaergaard,et al. Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes. , 2009, The Journal of chemical physics.
[522] V. Fock,et al. Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems , 1930 .
[523] H. Nakatsuji,et al. Free iterative-complement-interaction calculations of the hydrogen molecule (11 pages) , 2005 .
[524] R. Jastrow. Many-Body Problem with Strong Forces , 1955 .
[525] Horst M. Sulzbach,et al. Exploring the boundary between aromatic and olefinic character: Bad news for second-order perturbation theory and density functional schemes , 1996 .
[526] T. Helgaker,et al. Efficient evaluation of one-center three-electron Gaussian integrals , 2001 .
[527] W. Nörtershäuser,et al. High precision atomic theory for Li and Be+: QED shifts and isotope shifts. , 2008, Physical review letters.
[528] A. Thakkar,et al. Variational calculations for helium-like ions using generalized Kinoshita-type expansions , 2003 .
[529] F. Grein,et al. Configuration interaction combined with a correlation factor for two-electron atoms , 1970 .
[530] Drake,et al. Eigenvalues and expectation values for the 1s22s 2S, 1s22p 2P, and 1s23d 2D states of lithium. , 1995, Physical review. A, Atomic, molecular, and optical physics.
[531] K. Szalewicz,et al. Relativistic correction to the helium dimer interaction energy. , 2005, Physical review letters.
[532] O. Sǐnanoğlu,et al. Many‐Electron Theory of Atoms and Molecules. II , 1962 .
[533] W. Lester,et al. Gaussian Correlation Functions: Two‐Electron Systems , 1964 .
[534] Wim Klopper,et al. Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory , 1991 .
[535] A. Köhn. Explicitly correlated connected triple excitations in coupled-cluster theory. , 2009, The Journal of chemical physics.