Orbital-invariant formulation and second-order gradient evaluation in Møller-Plesset perturbation theory
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[1] P. Jasien,et al. First derivatives of correlated wave functions by a matrix‐oriented method: Preliminary application to molecular dipole and quadrupole moments , 1985 .
[2] Peter Pulay,et al. Local configuration interaction: An efficient approach for larger molecules , 1985 .
[3] Henry F. Schaefer,et al. On the evaluation of analytic energy derivatives for correlated wave functions , 1984 .
[4] G. Diercksen,et al. Correlation effects and bond-correlation energies in the series of molecules including C1 to C4 hydrocarbons. Fourth-order MB-RSPT (many-body Rayleigh-Schroedinger perturbation theory) calculations , 1984 .
[5] Peter Pulay,et al. An efficient reformulation of the closed‐shell self‐consistent electron pair theory , 1984 .
[6] R. Bartlett,et al. Analytical gradients for the coupled-cluster method† , 1984 .
[7] Peter Pulay,et al. Localizability of dynamic electron correlation , 1983 .
[8] Peter Pulay,et al. Second and third derivatives of variational energy expressions: Application to multiconfigurational self‐consistent field wave functions , 1983 .
[9] C. Kozmutza,et al. Application of the many‐body perturbation theory by using localized orbitals , 1983 .
[10] M. Zerner,et al. Localized bond model for molecular energy to fourth order in perturbation theory , 1982 .
[11] Hans-Joachim Werner,et al. The self‐consistent electron pairs method for multiconfiguration reference state functions , 1982 .
[12] J. Pople,et al. Calculation of one‐electron properties using limited configuration interaction techniques , 1981 .
[13] C. E. Dykstra,et al. Recent computational developments with the self‐consistent electron pairs method and application to the stability of glycine conformers , 1981 .
[14] Clifford E. Dykstra,et al. An efficient and accurate approximation to double substitution coupled cluster wavefunctions , 1981 .
[15] Josef Paldus,et al. Applicability of coupled‐pair theories to quasidegenerate electronic states: A model study , 1980 .
[16] R. Bartlett,et al. Molecular hyperpolarizabilities. I. Theoretical calculations including correlation , 1979 .
[17] R. Ahlrichs,et al. Many body perturbation calculations and coupled electron pair models , 1979 .
[18] B. Roos,et al. First-order properties and the Hellmann–Feynman theorem in the case of a limited CI wave function , 1979 .
[19] Isaiah Shavitt,et al. Comparison of high-order many-body perturbation theory and configuration interaction for H2O , 1977 .
[20] C. Bock,et al. Correlation energy contributions to reaction heats , 1977 .
[21] H. Schaefer,et al. A theory of self‐consistent electron pairs. Computational methods and preliminary applications , 1976 .
[22] Wilfried Meyer,et al. Theory of self‐consistent electron pairs. An iterative method for correlated many‐electron wavefunctions , 1976 .
[23] R. Bartlett,et al. Many‐body perturbation theory applied to electron pair correlation energies. I. Closed‐shell first‐row diatomic hydrides , 1976 .
[24] H. Lischka,et al. PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed‐shell states , 1975 .
[25] P. C. Hariharan,et al. The influence of polarization functions on molecular orbital hydrogenation energies , 1973 .
[26] 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 .
[27] E. Davidson. Selection of the Proper Canonical Roothaan-Hartree-Fock Orbitals for Particular Applications. I. Theory , 1972 .
[28] A. T. Amos,et al. Modified Hamiltonians for Localized Orbitals and for the Removal of Degeneracies , 1971 .
[29] J. Cizek. On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods , 1966 .
[30] Klaus Ruedenberg,et al. Localized Atomic and Molecular Orbitals , 1963 .
[31] E. Hylleraas. Über den Grundterm der Zweielektronenprobleme von H−, He, Li+, Be++ usw. , 1930 .
[32] W. Kutzelnigg. Pair Correlation Theories , 1977 .
[33] M. Robb. Pair Functions and Diagrammatic Perturbation Theory , 1975 .
[34] J. P. Malrieu,et al. Localization and Delocalization in Quantum Chemistry , 1975 .
[35] Werner Kutzelnigg,et al. Localization and Correlation , 1975 .
[36] J. P. Malrieu,et al. Commentationes Localized Bond Orbitals and the Correlation Problem I. The Perturbation Calculation of the Ground State Energy , 1969 .
[37] Peter Pulay,et al. Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules , 1969 .