The sensitivity of B3LYP atomization energies to the basis set and a comparison of basis set requirements for CCSD(T) and B3LYP

Density-functional thermochemistry. III. The role of exact exchange

1993 • 95,597 citations

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

1988 • 93,162 citations

Density-functional exchange-energy approximation with correct asymptotic behavior

1988 • 50,231 citations

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

1989 • 29,475 citations

Accurate and simple analytic representation of the electron-gas correlation energy

1992 • 23,635 citations

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

1994 • 20,515 citations

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1980 • 19,673 citations

Molecular Spectra and Molecular Structure

1979 • 15,902 citations

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

1992 • 14,432 citations

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon

1993 • 8,918 citations

Ab initio molecular orbital theory

1976 • 7,942 citations

A fifth-order perturbation comparison of electron correlation theories

1989 • 7,940 citations

Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

1984 • 7,939 citations

Constants of diatomic molecules

1979 • 5,108 citations

Quadratic configuration interaction. A general technique for determining electron correlation energies

1987 • 4,421 citations

Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

1991 • 3,385 citations

Coupled cluster theory for high spin, open shell reference wave functions

1993 • 1,945 citations

Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients

1993 • 1,929 citations

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1990 • 1,918 citations

Gaussian-2 theory using reduced Mo/ller–Plesset orders

1993 • 1,301 citations

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1991 • 724 citations

Ab initio molecular orbital theory

1986 • 297 citations

The potential surface and stretching frequencies of X̃ 3B1 methylene (CH2) determined from experiment using the Morse oscillator-rigid bender internal dynamics Hamiltonian

1988 • 295 citations

Molecular structure of hydrazine as studied by gas electron diffraction

1982 • 175 citations

Accurate modeling of intermolecular forces: a systematic Møller-Plesset study of the argon dimer using correlation consistent basis sets

1993 • 104 citations