The calculation of ionization energies by perturbation, configuration interaction and approximate coupled pair techniques and comparisons with green's function methods for Ne, H2O and N2

Note on an Approximation Treatment for Many-Electron Systems

1934 • 13,955 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Gaussian-Type Functions for Polyatomic Systems. II

1969 • 3,222 citations

On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods

1966 • 2,892 citations

The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

1975 • 2,416 citations

Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms

1971 • 2,165 citations

Many‐body perturbation theory, coupled‐pair many‐electron theory, and the importance of quadruple excitations for the correlation problem

1978 • 1,526 citations

Derivation of the Brueckner many-body theory

1957 • 1,242 citations

Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Molecule

1972 • 869 citations

Self-Consistent-Field Wave Functions for Hole States of Some Ne-Like and Ar-Like Ions

1965 • 699 citations

Size consistency in the dilute helium gas electronic structure

1977 • 596 citations

Many-Electron Theory of Atoms and Molecules. I. Shells, Electron Pairs vs Many-Electron Correlations

1962 • 523 citations

A new method for large-scale Cl calculations

1972 • 507 citations

Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular Ions

1966 • 459 citations

The graphical unitary group approach to the electron correlation problem. Methods and preliminary applications

1979 • 363 citations

Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen

1971 • 356 citations

Electronic Wavefunctions for Atoms. III. Partition of Degenerate Spaces and Ground State of C

1970 • 260 citations

An application of perturbation theory ideas in configuration interaction calculations

1968 • 256 citations

Many body perturbation calculations and coupled electron pair models

1979 • 248 citations

On the accuracy of ionization potentials calculated by Green’s functions

1977 • 187 citations

Atomic and molecular electronic spectra and properties from the electron propagator

1974 • 187 citations

Multiple substitution effects in configuration interaction calculations

1978 • 176 citations

A b i n i t i o SCF and CI studies on the ground state of the water molecule. I. Comparison of CGTO and STO basis sets near the Hartree–Fock limit

1975 • 167 citations

Perturbation corrections to Koopmans' theorem. I. Double-zeta Slater-type-orbital basis

1974 • 126 citations

Experimental and theoretical investigation of the complete valence shell ionization spectra of CO2and N2O

1979 • 121 citations

Direct calculation of ionization energies. Transition operator for the ΔESCF method

1973 • 118 citations

The coupled-pair approximation in a basis of independent-pair natural orbitals

1976 • 103 citations

PNO–CI (pair-natural-orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. IV. The molecules N2, F2, C2H2, C2H4, and C2H6

1975 • 85 citations

Perturbation corrections to Koopmans' theorem. II. A study of basis set variation

1974 • 82 citations

Unlinked cluster effects in molecular electronic structure. I. The HCN and HNC molecules

1978 • 79 citations

Higher-order decoupling of the electron propagator

1975 • 77 citations

Perturbation corrections to Koopmans' theorem. III. Extension to molecules containing Si, P, S, and Cl and comparison with other methods

1974 • 73 citations

SCF MO CI perturbation calculations of inner shell and valence shell vertical ionization potentials

1978 • 73 citations

A simple explanation of the breakdown of koopmans' theorem for F2 and N2

1974 • 69 citations

Application of many-body rayleigh-schrödinger perturbation theory to calculation of ionization potentials and electron affinities

1973 • 58 citations

The transition state, the electron propagator, and the equation of of motion method

1976 • 49 citations

A theoretical study of the vertical ionization potentials of HNO, FNO, O3, CF2 and N2H2

1975 • 46 citations

Breakdown of Koopmans' theorem and strong shake-up bands in the valence shell region of N2 photoelectron spectra

1979 • 46 citations

Unlinked cluster effects in molecular electronic structure. III. Potential curve for the CN− ion and the adiabatic electron affinity of CN

1979 • 46 citations

Shake-up peak positions and intensities by many-body theory methods

1978 • 46 citations

Critical analysis of equations-of-motion—Green's function method: Ionization potentials of N2

1977 • 43 citations

Calculation of singlet and triplet excitation energies, ionization potentials, and electron affinities of closed-shell systems by many-body Rayleigh-Schrödinger perturbation theory

1974 • 42 citations

Electronic states of ketene radical cation

1977 • 41 citations

Calculation of vertical ionization potentials of H2O and Ne by many-body Rayleigh-Schrödinger perturbation theory

1977 • 39 citations

Hyperfine structure in the visible NO2 spectrum

1974 • 38 citations

Analysis of third order contributions to equations of motion—green's function ionization potentials: Application to N2

1978 • 37 citations

The vertical ionization potentials of hypofluorous acid as calculated by perturbation corrections to koopmans' theorem

1974 • 34 citations

Calculation of the vibrational structure in molecular photoelectron spectra

1975 • 25 citations

On Rayleigh-Schrödinger and green's-function calculations of ionization potentials and electron affinities

1977 • 20 citations

The calculation of ionisation potentials by perturbation theory coupled with configuration interaction

1977 • 17 citations

A comparison of the ethylene ionization potentials obtained by the Green's function method and from CI calculations

1978 • 17 citations

Comment on ’’Theoretical studies of molecular ions. Ionization potential of CN− and BO−’’

1977 • 16 citations

Calculation of vertical ionization potentials by configuration interaction

1978 • 16 citations

The calculation of ionization potentials by configuration interaction and perturbation methods

1979 • 3 citations