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

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1969 • 2,327 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

Evaluation of molecular integrals over Gaussian basis functions

1976 • 753 citations

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

1968 • 626 citations

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

1980 • 301 citations

Structure of transition states. Are they symmetric

1974 • 289 citations

Derivative studies in configuration–interaction theory

1980 • 262 citations

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

1977 • 252 citations

Numerical integration using rys polynomials

1976 • 237 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

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

1977 • 177 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

Variable bases in SCF MO calculations

1970 • 128 citations

Ab initiocalculation of force constants and equilibrium geometries

1971 • 125 citations

Near Hartree—Fock Calculations of the Force Constants and Dipole Moment Derivatives in Methane

1972 • 123 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

Calculation of molecular one-electron properties using coupled Hartree-Fock methods

1973 • 82 citations

Energy derivatives for configuration interaction wave functions

1981 • 58 citations

Static and dynamic first‐ and second‐order properties by variational wave functions

1974 • 49 citations

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

1975 • 44 citations

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

1977 • 24 citations