Pseudo-potential calculations on O, S, Ni, H2S and H2O. Applications of a comparatively simple parameter fitting scheme

Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

1970 • 3,336 citations

1. A - C

1909 • 1,539 citations

New Method for Calculating Wave Functions in Crystals and Molecules

1959 • 1,207 citations

Gaussian basis sets for the first and second row atoms

1970 • 497 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

Atomic and molecular calculations with the model potential method. I

1974 • 339 citations

Ab initioeffective potentials for use in molecular quantum mechanics

1974 • 183 citations

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

1974 • 149 citations

Ab Initio Effective Potentials for Use in Molecular Calculations

1972 • 145 citations

On pseudopotential and effective-potential SCF theory and its application to compounds of heavy elements

1975 • 60 citations

Gaussian basis sets suitable for accurate valence-shell calculations using the model potential method

1975 • 60 citations

Spinodal decomposition in a binary liquid mixture near the critical point

1975 • 57 citations

Pseudopotential Theory of Atoms and Molecules. I. A New Method for the Calculation of Correlated Pair Functions

1968 • 57 citations

A modified pseudopotential approach to the heavy-atomic molecular systems: Application to the X 2Σ1/2+, A 2Π1/2, and the A 2Π3/2 states of the HgH molecule

1976 • 50 citations

Valence Electron Studies with Gaussian-Based Model Potentials and Gaussian Basis Functions. I. General Discussion and Applications to the Lowest s and p States of Li and Na

1972 • 40 citations

The structure of molecular effective potentials in compounds of heavy elements, with application to I2

1977 • 32 citations

Valence electron studies with Gaussian-based model potentials and Gaussian basis functions. IV. Application to molecular systems containing first row atoms

1975 • 29 citations

Extended calculations of the anomalous Rayleigh linewidth and shear viscosity

1976 • 9 citations

New formulation of the pseudopotential theory for atoms with two valence electrons

1976 • 6 citations