The barrier to rotation for the ground state of ethylene: a DC SCF approach

New Developments in Molecular Orbital Theory

1951 • 5,347 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

Gaussian-Type Functions for Polyatomic Systems. II

1969 • 3,222 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

Ultraviolet spectra and excited states of ethylene and its alkyl derivatives

1969 • 476 citations

Extended Hartree—Fock Wavefunctions: Optimized Valence Configurations for H2 and Li2, Optimized Double Configurations for F2

1966 • 422 citations

Kinetics of the Thermal Cis-Trans Isomerization of Dideuteroethylene

1955 • 206 citations

The Method of Optimized Valence Configurations: A Reasonable Application of the Multiconfiguration Self-Consistent-Field Technique to the Quantitative Description of Chemical Bonding

1970 • 142 citations

A new interpretation for the structure of the VN bands of ethylene

1971 • 120 citations

Molecular <scp>MC</scp>–<scp>SCF</scp> calculations

1970 • 113 citations

Combined SCF and CI Calculations for the Low-Lying Rydberg and Valence Excited States of Ethylene

1971 • 110 citations

Tritium-Carbon Monoxide Reaction

1955 • 100 citations

LCAO-SCF Computations for Ethylene

1968 • 93 citations

Studies with a Single-Pulse Shock Tube. I. The Cis—Trans Isomerization of Butene-2

1963 • 89 citations

On convergence guarantees for the multi-configuration self-consistent field theory

1973 • 44 citations

Dimerization of Methylenes by Their Least Motion, Coplanar Approach: A Multiconfiguration Self-Consistent Field Study

1971 • 44 citations

Multiconfiguration self-consistent wavefunctions for CH4, C2H4 and C2H6

1973 • 31 citations

The generalized separated electron pair model. 1. An application to NH₃

1970 • 30 citations

Open-shell multi-configuration self-consistent-field results for the lowest energy 1(π, π*) state of planar ethylene

1973 • 26 citations

Hellmann–Feynman Theorem for Multiconfiguration Self-Consistent Field Theory and Correlation Energy

1969 • 23 citations

Discontinuities in computed potential energy curves

1971 • 23 citations

Artefacts in computed potential energy surfaces

1972 • 20 citations

An MC SCF calculation for the ammonia molecule

1972 • 3 citations