Generalization of analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces, including a solution to the coupled perturbed Hartree–Fock equations for multiconfiguration SCF 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

Electronic Spectra of Polyatomic Molecules

1941 • 1,350 citations

Structure of transition states in organic reactions. General theory and an application to the cyclobutene-butadiene isomerization using a semiempirical molecular orbital method

1972 • 802 citations

A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method

1980 • 698 citations

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

1968 • 626 citations

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

1981 • 504 citations

Symmetries of activated complexes

1968 • 440 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

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

1973 • 330 citations

Generalized brillouin theorem for multiconfigurational <scp>SCF</scp> theories

1968 • 322 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

The spectrum and structure of singlet CH ₂

1966 • 278 citations

Optimization of orbitals for multiconfigurational reference states

1978 • 275 citations

Derivative studies in configuration–interaction theory

1980 • 262 citations

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

1977 • 252 citations

Exact solution (within a double-zeta basis set) of the schrodinger electronic equation for water

1981 • 233 citations

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

1978 • 233 citations

The electronic structure of atoms and molecules : a survey of rigorous quantum mechanical results

1972 • 224 citations

General second order MCSCF theory: A density matrix directed algorithm

1980 • 215 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

A systematic theoretical study of harmonic vibrational frequencies: The ammonium ion NH4+ and other simple molecules

1980 • 182 citations

The Unitary Group for the Evaluation of Electronic Energy Matrix Elements

1981 • 182 citations

Molecular symmetry and closed‐shell <scp>SCF</scp> calculations. I

1977 • 177 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

A second order MCSCF method for large CI expansions

1981 • 153 citations

Convergency studies of second and approximate second order multiconfigurational Hartree−Fock procedures

1979 • 145 citations

Electronic rearrangements during chemical reactions. II. Planar dissociation of ethylene

1979 • 134 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

Ab initiocalculation of force constants and equilibrium geometries

1971 • 125 citations

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

1970 • 113 citations

Orbital optimization in electronic wave functions; equations for quadratic and cubic convergence of general multiconfiguration wave functions

1976 • 95 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

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

1981 • 92 citations

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

1978 • 81 citations

Multi-configuration self-consistent wavefunctions of formaldehyde

1969 • 65 citations

Molecular symmetry. III. Second derivatives of electronic energy with respect to nuclear coordinates

1981 • 59 citations

Energy derivatives for configuration interaction wave functions

1981 • 58 citations

A numerical study of the convergency of second and approximate second-order multiconfiguration Hartree-Fock procedures

1980 • 55 citations

Generalized Brillouin theorem for multiconfigurational SCF theories

1969 • 37 citations

A multiconfiguration self-consistent-field formalism utilizing the two-particle density matrix and the unitary group approach

1980 • 28 citations

Exact formula for the gradient of the CI potential energy hypersurface

1978 • 24 citations

A quadratically convergent MCSCF scheme using Fock operators

1981 • 20 citations