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

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

1985 • 14,719 citations

Pseudopotentials that work: From H to Pu

1982 • 3,300 citations

Methods of Electronic Structure Theory

1977 • 2,725 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

Treatment of intershell correlation effects in a b i n i t i o calculations by use of core polarization potentials. Method and application to alkali and alkaline earth atoms

1984 • 653 citations

General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation

1973 • 506 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

Atomic and molecular calculations with the model potential method. I

1974 • 339 citations

Non-empirical pseudopotentials for molecular calculations

1977 • 334 citations

Ground-state properties of alkali dimers and their cations (including the elements Li, Na, and K) from a b i n i t i o calculations with effective core polarization potentials

1984 • 311 citations

The electronic states of Ar+2, Kr+2, Xe+2. I. Potential curves with and without spin–orbit coupling

1978 • 296 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

The covalent and ionic states of the xenon halides

1978 • 189 citations

Ab initioeffective potentials for use in molecular quantum mechanics

1974 • 183 citations

Gaussian basis sets for the atoms gallium through krypton

1977 • 179 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 effective core potentials including relativistic effects. II. Potential energy curves for Xe2, Xe+2, and Xe*2

1978 • 146 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

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

1980 • 134 citations

Inclusion of core-valence correlation effects in pseudopotential calculations. I. Alkali atoms and diatoms

1982 • 128 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

Atomic transition probabilities from the relativistic pseudopotential approach

1978 • 120 citations

The use of model potentials in molecular calculations. I

1982 • 118 citations

A b i n i t i o studies of the electronic structrue of UF6, UF6+, and UF−6 using relativistic effective core potentials

1979 • 117 citations

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

1979 • 80 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 and molecular calculations with the model potential method. II

1975 • 75 citations

Relativistic effects in a b i n i t i o effective core potential studies of heavy metal compounds. Application to HgCl2, AuCl, and PtH

1979 • 72 citations

The electronic structure of HgCl and HgBr

1979 • 70 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

The shape and Hamiltonian consistent (SHC) effective potentials

1981 • 67 citations

MCSCF pseudopotential calculations for the alkali hydrides and their anions

1981 • 66 citations

Atomic and molecular calculations with the model potential method. IV

1976 • 62 citations

Improved a b i n i t i o effective potentials for Ar, Kr, and Xe with applications to their homonuclear dimers

1981 • 61 citations

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

1978 • 60 citations

The use of model potentials in molecular calculations. II

1982 • 50 citations

Ab initio studies of the electronic structure and geometry of uranium pentafluoride using relativistic effective core potentials

1979 • 49 citations

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

1982 • 39 citations

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

1982 • 38 citations

Model potential SCF calculations on Cl2, Br2, I2

1980 • 34 citations

On the electronic structure of the X, A, and B states of CaCl

1983 • 34 citations

A b i n i t i o calculation of the X 1Σ+ and A 1Σ+ states of CsH

1981 • 30 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

Dipole polarizabilities of Zn, Cd, and Hg (1S)

1979 • 21 citations

Dipole polarizabilities of the Group IIb atoms obtained from compact variational trial functions

1980 • 20 citations