Testing the arbitrariness and limits of a pseudopotential technique through calculations on the series of diatoms HF, AlH, HCl, AlF, AlCl, F2, Cl2

Roothaan-Hartree-Fock atomic wavefunctions

1974 • 5,462 citations

A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids

1975 • 885 citations

Evaluation of molecular integrals over Gaussian basis functions

1976 • 753 citations

PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first-row and second-row diatomic hydrides

1975 • 529 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

Polarization functions for first and second row atoms in Gaussian type MO-SCF calculations

1970 • 377 citations

Non-empirical pseudopotentials for molecular calculations

1977 • 334 citations

Computation of Molecular Properties and Structure

1968 • 232 citations

Electronic structure of linear halogen compounds

1974 • 114 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

Non-empirical pseudopotentials for molecular calculations

1977 • 78 citations

Atomic coreless Hartree–Fock pseudopotentials for atoms K through Zn

1978 • 52 citations

Uniform quality Gaussian basis sets

1977 • 43 citations

Theoretical calculation of the valence excited states of the AlH molecule

1977 • 38 citations

Theoretical Chemistry

1978 • 25 citations