Zinc ion in water: intermolecular potential with approximate three-body correction and Monte Carlo simulation

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.7K citations

Natural Sciences, Chemistry, Physics +16

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

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Natural Sciences, Chemistry, Physics +15

Compact effective potentials and efficient shared-exponent basis sets for the first- and second-row atoms

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CI study of the water dimer potential surface

Osamu Matsuoka, E. Clementi, M. Yoshimine · The Journal of Chemical Physics · 1976 · 1.2K citations

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Evaluation of molecular integrals over Gaussian basis functions

Michel Dupuis, J. Rys, Harry F. King · The Journal of Chemical Physics · 1976 · 767 citations

Natural Sciences, Chemistry, Physics +15