A study of the valence interaction integrals in effective core potential applications

A systematic preparation of new contracted Gaussian‐type orbital sets. III. Second‐row atoms from Li through ne

1980 • 462 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

Non-empirical pseudopotentials for molecular calculations

1977 • 334 citations

Gaussian basis sets for molecular wavefunctions containing third-row atoms

1971 • 258 citations

The use of model potentials in molecular calculations. I

1982 • 118 citations

An investigation of basis sets and basis set superposition error in transition metals using frozen core and frozen orbital techniques

1982 • 91 citations

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

1978 • 79 citations

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

1975 • 60 citations

A systematic preparation of new contracted Gaussian‐ type orbital sets. VII. <scp>MINI</scp>‐3, <scp>MINI</scp>‐4, <scp>MIDI</scp>‐3, and <scp>MIDI</scp>‐4 sets for transition metal atoms

1981 • 60 citations

Generalized valence bond studies of the electronic states of methylenenickel and methylnickel

1977 • 58 citations

Spinodal decomposition in a binary liquid mixture near the critical point

1975 • 57 citations

Some aspects of the model potential method

1978 • 47 citations

Effective core potential calculations on small molecules containing transition metal atoms

1982 • 37 citations

Model potential SCF calculations on Cl2, Br2, I2

1980 • 34 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

Effective core potential calculations on the NiH42− ion as a test case for studying rotational barriers

1982 • 21 citations

Ab-initio and pseudo-potential calculations on some first, second and third row molecules. A comparative study

1978 • 15 citations

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

1978 • 9 citations