The harmonic frequencies of benzene

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Density-functional exchange-energy approximation with correct asymptotic behavior

1988 • 50,231 citations

Inhomogeneous Electron Gas

1964 • 48,242 citations

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

1986 • 17,918 citations

Ground State of the Electron Gas by a Stochastic Method

1980 • 13,746 citations

Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr

1989 • 6,852 citations

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

1970 • 4,990 citations

A multicenter numerical integration scheme for polyatomic molecules

1988 • 2,589 citations

A direct MP2 gradient method

1990 • 1,734 citations

The Normal Modes and Frequencies of Vibration of the Regular Plane Hexagon Model of the Benzene Molecule

1934 • 1,363 citations

Semi-direct algorithms for the MP2 energy and gradient

1990 • 1,276 citations

Density functional Gaussian-type-orbital approach to molecular geometries, vibrations, and reaction energies

1992 • 935 citations

Principles for a direct <scp>SCF</scp> approach to <scp>LICAO</scp>–<scp>MO</scp>ab‐initio calculations

1982 • 703 citations

The Challenge of d and f Electrons

1989 • 372 citations

The ground-state average and equilibrium structures of formaldehyde and ethylene

1974 • 224 citations

A benchmark vibrational potential surface: ground-state benzene

1991 • 223 citations

On the necessity of f basis functions for bending frequencies

1988 • 175 citations

HIGH RESOLUTION RAMAN SPECTROSCOPY OF GASES: II. ROTATIONAL SPECTRA OF C₆H₆ AND C₆D₆, AND INTERNUCLEAR DISTANCES IN THE BENZENE MOLECULE

1954 • 170 citations

The vibrational frequencies of ozone

1990 • 155 citations

Optimal numerical integration on a sphere

1963 • 154 citations

Highly correlated systems: Structure, binding energy and harmonic vibrational frequencies of ozone

1989 • 103 citations

The prediction of spectroscopic properties from quartic correlated force fields: HCCF, HFCO, SiH+3

1990 • 98 citations

Infrared bands of isotopic benzenes: ν13 and ν14 of 13C6D6

1991 • 75 citations

Accurate ab initio prediction of molecular geometries and spectroscopic constants, using SCF and MP2 energy derivatives

1987 • 72 citations

Higher analytic derivatives. I. A new implementation for the third derivative of the <scp>SCF</scp> energy

1991 • 44 citations