Calculation of harmonic frequencies and harmonic force fields by the hartree-fock-slater method

Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

1973 • 3,081 citations

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1969 • 2,327 citations

On some approximations in applications of Xα theory

1979 • 1,413 citations

The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration

1988 • 1,280 citations

Statistical Exchange-Correlation in the Self-Consistent Field

1972 • 1,008 citations

Anharmonic force constant calculations

1972 • 942 citations

``Multiple-Scattering'' Model for Polyatomic Molecules

1966 • 427 citations

Density Matrices and Density Functionals

1987 • 425 citations

A new computational approach to Slater’s SCF–Xα equation

1975 • 423 citations

Geometrical Derivatives of Energy Surfaces and Molecular Properties

1986 • 335 citations

The calculation of force constants and normal coordinates—IV XH4 and XH3 molecules

1964 • 300 citations

Infrared crystal spectra of C2H4, C2D4, and as-C2H2D2 and the general harmonic force field of ethylene

1973 • 234 citations

Algorithms and applications on vector and parallel computers

1987 • 204 citations

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

1975 • 160 citations

Numerical Hartree–Fock–Slater calculations on diatomic molecules

1982 • 139 citations

Infrared Spectrum of Hydrogen Sulfide

1956 • 130 citations

Ab initio calculation of the force field of ethylene

1971 • 123 citations

Critical evaluation of chemical and physical structural information

1975 • 100 citations

Extremal properties of force constants

1967 • 82 citations

Direct force calculation in the Xα method and its application to chemisorption of an oxygen atom on the Al(111) surface

1981 • 60 citations

Application of the hybrid orbital force field to a seriesof CH2X molecules

1968 • 55 citations

Calculation of inertia defect

1965 • 52 citations

Geometry optimization using local density functional methods

1986 • 51 citations

Infrared Intensities of Silane

1962 • 38 citations