The self-consistent electron pairs method for multiconfiguration reference state functions

Molecular Spectra and Molecular Structure

1979 • 15,902 citations

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

1970 • 4,990 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Configuration interaction calculations on the nitrogen molecule

1974 • 2,810 citations

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

1975 • 2,416 citations

Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques

1978 • 1,007 citations

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 • 988 citations

Individualized configuration selection in CI calculations with subsequent energy extrapolation

1974 • 831 citations

A semi‐empirical <scp>MO</scp> theory for ionization potentials and electron affinities

1977 • 546 citations

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 • 529 citations

A new method for large-scale Cl calculations

1972 • 507 citations

A quadratically convergent MCSCF method for the simultaneous optimization of several states

1981 • 504 citations

Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems

1974 • 477 citations

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

1979 • 363 citations

A quadratically convergent multiconfiguration–self-consistent field method with simultaneous optimization of orbitals and CI coefficients

1980 • 354 citations

Theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions

1976 • 352 citations

Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurations

1980 • 342 citations

MCSCF study of the avoided curve crossing of the two lowest 1Σ+ states of LiF

1981 • 320 citations

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 • 309 citations

Calculated vibrational transition probabilities of OH(X2Π)

1974 • 287 citations

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

1970 • 260 citations

Many body perturbation calculations and coupled electron pair models

1979 • 248 citations

Classification of configurations and the determination of interacting and noninteracting spaces in configuration interaction

1973 • 220 citations

PNO-CI and CEPA studies of electron correlation effects

1974 • 188 citations

The alchemy configuration interaction method. I. The symbolic matrix method for determining elements of matrix operators

1981 • 162 citations

The Loop-Driven Graphical Unitary Group Approach: A Powerful Method for the Variational Description of Electron Correlation

1980 • 153 citations

Theoretical dipole moment functions of the HF, HCl, and HBr molecules

1980 • 142 citations

Laser photoelectron spectrometry of methylene(1-). Singlet-triplet splitting and electron affinity of methylene

1976 • 142 citations

Unitary-group approach to the many-electron correlation problem: Relation of Gelfand and Weyl tableau formulations

1976 • 140 citations

Generalizations of the direct CI method based on the graphical unitary group approach. I. Single replacements from a complete CI root function of any spin, first order wave functions

1979 • 128 citations

A theory of self-consistent electron pairs. Computational methods and preliminary applications

1976 • 125 citations

Direct configuration interaction with a reference state composed of many reference configurations

1980 • 120 citations

Negative Ion Spectroscopy

1979 • 112 citations

Accurate ab initio calculations on the singlet-triplet separation in methylene

1978 • 107 citations

One- and two-configuration Hartree-Fock limit predictions for the singlet-triplet separation in methylene and silylene

1976 • 106 citations

CEPA calculations on open-shell molecules. I. Outline of the method

1981 • 93 citations

Calculation of the electron affinity and 1A1-3B1T0 value of methylene using the ab initio MRD CI method for a large AO basis

1978 • 93 citations

Study of the ground state potential curve and dipole moment of OH by the method of optimized valence configurations

1974 • 92 citations

Methylene: ab initio vibronic analysis and reinterpretation of the spectroscopic and negative ion photoelectron experiments

1978 • 81 citations

Ab initio study of the X2Π and A2Σ+ states of OH. I. Potential curves and properties

1974 • 77 citations

Singlet-Triplet Energy Separations in Some Hydrocarbon Diradicals

1979 • 71 citations

A CASSCF study of the potential curves for the X 1Σ+, B 1Σ+, and A 1Π states of the BH molecule

1981 • 70 citations

Generalization of the direct configuration interaction method to the Hartree–Fock interacting space for doublets, quartets, and open-shell singlets. Applications to NO2 and NO2−

1979 • 70 citations

Recent computational developments with the self‐consistent electron pairs method and application to the stability of glycine conformers

1981 • 63 citations

MCSCF calculation of the dipole moment function of CO

1981 • 60 citations

A b i n i t i o studies on the singlet–triplet splitting of methylene (CH2)

1977 • 58 citations

A rapidly convergent CI expansion based on several reference configurations, using optimized correlating orbitals

1981 • 57 citations

A direct <scp>CI</scp> method with a multiconfigurational reference state

1980 • 56 citations

The direct configuration interaction method with a contracted configuration expansion

1977 • 55 citations

A new technique for describing the electronic states of atoms and molecules — The vector method

1975 • 54 citations

The utilization of abelian point group symmetry in the graphical unitary group approach to the calculation of correlated electronic wavefunctions

1979 • 53 citations

Formulation of the direct configuration interaction method for triplet spin states. Applications to glyoxal

1978 • 42 citations

Methylene singlet-triplet separation. An explicit variational treatment of many-body correlation effects

1981 • 39 citations

Ab initio calculation of the dipole moment function of hydrogen iodide

1981 • 35 citations

An efficient approach to CI: General matrix element formulas for spin-coupled particle–hole excitations

1980 • 27 citations

Coupling constants in the direct configuration interaction method

1979 • 21 citations

Self-consistent electron pair theory for certain types of open shell wavefunctions

1977 • 18 citations

Perfect pairing valence bond generalization of self-consistent electron pair theory

1980 • 17 citations

The direct configuration interaction method for general multireference expansions: Symmetric group approach

1980 • 9 citations

Barrier height for the abstraction reaction of methylene with hydrogen, CH2(3B1) + H2 → CH3 + H

1978 • 8 citations