Electronic structure for the ground state of TlH from relativistic multiconfiguration SCF calculations

A multiconfiguration relativistic DIRAC-FOCK program

1975 • 1,512 citations

New Method for Calculating Wave Functions in Crystals and Molecules

1959 • 1,207 citations

Improved a b i n i t i o effective core potentials for molecular calculations

1979 • 726 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

A b i n i t i o effective core potentials including relativistic effects. II. Potential energy curves for Xe2, Xe+2, and Xe*2

1978 • 146 citations

Molecular spinors from the quasi-relativistic pseudopotential approach

1979 • 93 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

A b i n i t i o effective core potentials including relativistic effects. V. SCF calculations with ω–ω coupling including results for Au2+, TlH, PbS, and PbSe

1980 • 69 citations

Dirac—Fock one-centre calculations. The molecules BH, AlH, GaH, InH and TlH

1976 • 66 citations

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

1978 • 60 citations

On the Calculation of Potential Curves by the Rydberg—Klein—Rees Method. I. Experimental Limitations, Extrapolation Procedures, and Applications to the Third-Group Hydrides

1965 • 58 citations

Application of effective potentials to relativistic hartree—fock calculations

1978 • 52 citations

Pseudopotential study of some prominent band systems of the spectra of the I2 molecule

1978 • 45 citations

Relativistic modifications of covalent bonding in heavy elements : the kappa valence method

1980 • 17 citations

A study of the accuracy of the pseudo-potential formalism

1980 • 6 citations