A b i n i t i o studies of AuH, AuCl, HgH and HgCl2 using relativistic effective core potentials

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Gaussian-Type Functions for Polyatomic Systems. II

1969 • 3,222 citations

Approximate relativistic corrections to atomic radial wave functions*

1976 • 973 citations

Excited States of H2O using improved virtual orbitals

1969 • 599 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

Theory of spin-orbit coupling in atoms I. Derivation of the spin-orbit coupling constant

1962 • 294 citations

A b i n i t i o effective core potentials including relativistic effects. I. Formalism and applications to the Xe and Au atoms

1977 • 239 citations

Configuration interaction studies of O3 and O+3. Ground and excited states

1975 • 220 citations

On the accuracy of ionization potentials calculated by Green’s functions

1977 • 187 citations

Ab initioeffective potentials for use in molecular quantum mechanics

1974 • 183 citations

Dirac-Fock one-centre calculations. The molecules CuH, AgH and AuH including p-type symmetry functions

1976 • 176 citations

Ab Initio Effective Potentials for Use in Molecular Calculations

1972 • 145 citations

Polarization CI wavefunctions: the valence states of the NH radical

1976 • 136 citations

Mass-reduced quantum numbers: Application to the isotopic mercury hydrides

1975 • 128 citations

Electronic states of Zn2. A b i n i t i o calculations of a prototype for Hg2

1976 • 124 citations

Relativistic effects in a b i n i t i o effective core potentials for molecular calculations. Applications to the uranium atom

1978 • 120 citations

Generalized valence bond description of the low-lying states of nickel carbonyl (NiCO)

1976 • 89 citations

Photoelectron spectra and chemical bonding of mercury(II) compounds

1970 • 82 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

Generalized valence bond studies of the electronic structure of sulfur difluoride, sulfur tetrafluoride, and sulfur hexafluoride

1977 • 70 citations

Relativistic and nonrelativistic effective core potentials for xenon. Applications to XeF, Xe2, and Xe2+

1978 • 60 citations

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

1972 • 59 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

Solved and Unsolved Problems in the Spectra of Diatomic Molecules.

1937 • 32 citations

The electronic structure of transition metal complexes containing organic ligands

1976 • 28 citations

Generalized valence‐bond investigation of the reaction H+Br₂→HBr+Br

1978 • 26 citations