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

Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

1985 • 14,719 citations

Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

1985 • 9,528 citations

Norm-Conserving Pseudopotentials

1979 • 4,047 citations

Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

1970 • 3,336 citations

Pseudopotentials that work: From H to Pu

1982 • 3,300 citations

Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms

1977 • 1,971 citations

Approximate relativistic corrections to atomic radial wave functions*

1976 • 973 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

Atomic and molecular calculations with the model potential method. I

1974 • 339 citations

Non-empirical pseudopotentials for molecular calculations

1977 • 334 citations

Relativistic effects on R e and D e in AgH and AuH from all-electron Dirac–Hartree–Fock calculations

1982 • 287 citations

Relativistic contributions to the low-lying excitation energies and ionization potentials of the transition metals

1981 • 212 citations

AB initio effective core potentials including relativistic effects. A procedure for the inclusion of spin-orbit coupling in molecular wavefunctions

1981 • 148 citations

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

1978 • 146 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

Flexible d basis sets for scandium through copper

1981 • 136 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

Relativistic and non-relativistic Hartree-Fock one-centre expansion calculations for the series CH4 to PbH4 within the spherical approximation

1974 • 111 citations

Calculation of integrals over ab initio pseudopotentials

1981 • 82 citations

Spin–orbit coupling and inelastic transitions in collisions of O(1D) with Ar, Kr, and Xe

1979 • 80 citations

Pseudo-potential approach including relativistic effects

1978 • 79 citations

Atomic and molecular calculations with the model potential method. II

1975 • 75 citations

The shape and Hamiltonian consistent (SHC) effective potentials

1981 • 67 citations

Atomic and molecular calculations with the model potential method. IV

1976 • 62 citations

Atomic coreless Hartree–Fock pseudopotentials for atoms K through Zn

1978 • 52 citations

Application of effective potentials to relativistic hartree—fock calculations

1978 • 52 citations

AB initio effective spin—orbit operators for use in atomic and molecular structure calculations. Results for carbon and silicon

1982 • 39 citations

Atomic coreless Hartree–Fock pseudopotential for atoms Li through Nea)

1979 • 39 citations

An approximate method to incorporate spin—orbit effects into calculations using effective core potentials

1982 • 38 citations

A b i n i t i o effective spin-orbit operators for use in atomic and molecular structure calculations. Results for CH, OH, SiH, CO+, CO, and SiO

1982 • 26 citations

Fully Relativistic Effective Core Potentials (FRECP)

1983 • 20 citations