Orbital-invariant formulation and second-order gradient evaluation in Møller-Plesset perturbation theory

[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 .