A b i n i t i o effective core potentials for molecular calculations. II. All-electron comparisons and modifications of the procedure

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

Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms

1971 • 2,165 citations

General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation

1973 • 506 citations

A b i n i t i o effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electrons

1976 • 451 citations

Self-Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H3, BH, H2O, C2H6, and O2

1972 • 376 citations

Fe and Ni AB initio effective potentials for use in molecular calculations

1974 • 149 citations

Polarization CI wavefunctions: the valence states of the NH radical

1976 • 136 citations

Non-empirical pseudopotentials for molecular calculations

1977 • 78 citations

Use of Ab Initio G1 Effective Potentials for Calculations of Molecular Excited States

1972 • 59 citations