Derivative studies in configuration–interaction theory

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1969 • 2,327 citations

Accuracy of AH_nequilibrium geometries by single determinant molecular orbital theory

1974 • 2,129 citations

The intrinsic reaction coordinate. An a b i n i t i o calculation for HNC→HCN and H−+CH4→CH4+H−

1977 • 812 citations

Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. I

1968 • 626 citations

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

1977 • 546 citations

Gradient techniques for open-shell restricted Hartree–Fock and multiconfiguration self-consistent-field methods

1979 • 199 citations

A b i n i t i o computation of force constants. The second and third period hydrides

1975 • 160 citations

Energy gradient in a multi-configurational SCF formalism and its application to geometry optimization of trimethylene diradicals

1979 • 154 citations

Ab initio calculation of the force field of ethylene

1971 • 123 citations

Exact formula for the gradient of the CI potential energy hypersurface

1978 • 24 citations