Energy derivatives for configuration interaction wave functions

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

Perturbed Hartree—Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH Molecule

1963 • 502 citations

MC-SCF. I. The multi-configuration self-consistent-field method

1973 • 330 citations

<scp>MCSCF</scp> optimization through combined use of natural orbitals and the brillouin–levy–berthier theorem

1979 • 308 citations

Analytic gradients from correlated wave functions via the two-particle density matrix and the unitary group approach

1980 • 301 citations

Perturbed Hartree–Fock Theory. I. Diagrammatic Double-Perturbation Analysis

1969 • 289 citations

Derivative studies in configuration–interaction theory

1980 • 262 citations

Molecular symmetry. II. Gradient of electronic energy with respect to nuclear coordinates

1978 • 233 citations

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

1979 • 199 citations

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

1979 • 154 citations

A b i n i t i o computation of force constants. IV. The theoretical anharmonic force fields and vibrational frequencies of methylamine, methanol, and methanethiol

1977 • 101 citations

Coupled Multiconfigurational Self-Consistent-Field Method for Atomic Dipole Polarizabilities. II. Application to the First-Row Atoms, Lithium through Neon

1973 • 83 citations

Coupled Multiconfigurational Self-Consistent-Field Method for Atomic Dipole Polarizabilities. I. Theory and Application to Carbon

1972 • 53 citations

Coupled multiconfiguration self-consistent field (MC SCF) perturbation theory

1975 • 44 citations

An intermolecular potential function for the methanol dimer from a b i n i t i o calculations

1979 • 39 citations

Analytic techniques for the coupled multiconfiguration <scp>SCF</scp> perturbation theory

1977 • 24 citations

Exact formula for the gradient of the CI potential energy hypersurface

1978 • 24 citations