Analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces. A method for open-shell molecular wave functions

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

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1969 • 2,327 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

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

1968 • 626 citations

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

1979 • 363 citations

Rapid geometry optimization for semi-empirical molecular orbital methods

1971 • 342 citations

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

1980 • 301 citations

Derivative studies in configuration–interaction theory

1980 • 262 citations

Efficient determination and characterization of transition states using ab-initio methods

1977 • 252 citations

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

1978 • 233 citations

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1970 • 205 citations

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

1979 • 199 citations

The Unitary Group for the Evaluation of Electronic Energy Matrix Elements

1981 • 182 citations

Potential Energy Surface Including Electron Correlation for F + H ₂ → FH + H: Refined Linear Surface

1972 • 163 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

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

1980 • 153 citations

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

1976 • 142 citations

Ab initiocalculation of force constants and equilibrium geometries

1971 • 125 citations

Experimental determination of the singlet-triplet splitting in methylene

1978 • 117 citations

Methylene singlet-triplet separation. An ab initio configuration interaction study

1977 • 54 citations

Relativistic corrections for methylene

1980 • 51 citations

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

1981 • 39 citations

Extensive configuration interaction studies of the methylene singlet-triplet separation

1977 • 36 citations

Exact formula for the gradient of the CI potential energy hypersurface

1978 • 24 citations