Model potential calculations for second-row transition metal molecules within the local-spin-density method

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

1970 • 20,717 citations

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1980 • 19,673 citations

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

1985 • 12,937 citations

Spectra of diatomic molecules

1950 • 5,975 citations

Pseudopotentials that work: From H to Pu

1982 • 3,300 citations

Nonlinear ionic pseudopotentials in spin-density-functional calculations

1982 • 2,226 citations

Approximate relativistic corrections to atomic radial wave functions*

1976 • 973 citations

On first-row diatomic molecules and local density models

1979 • 627 citations

Atomic and molecular calculations with the model potential method. I

1974 • 339 citations

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

1982 • 287 citations

Relativistic effects on bonding

1981 • 260 citations

Density functional theory and molecular bonding. III. Iron-series dimers

1979 • 247 citations

Relativistic a b i n i t i o molecular structure calculations including configuration interaction with application to six states of TlH

1982 • 134 citations

Cu and Ag as one-valence-electron atoms: Pseudopotential results for Cu2, Ag2, CuH, AgH, and the corresponding cations

1983 • 126 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

Model potential method in molecular calculations

1984 • 119 citations

The use of model potentials in molecular calculations. I

1982 • 118 citations

Projection Operators in Hartree-Fock Theory

1973 • 106 citations

An investigation of basis sets and basis set superposition error in transition metals using frozen core and frozen orbital techniques

1982 • 91 citations

LCAO local-spin-density and Xα calculations for Cr₂and Mo₂

1984 • 88 citations

Relativistic calculation of the electronic structure of UF6

1979 • 75 citations

The Spectroscopy of Diatomic Transition Element Molecules

1967 • 67 citations

Local Spin-Density Description of Multiple Metal-Metal Bonding:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Mo</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cr</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub…

1983 • 63 citations

Nonrelativistic and quasirelativistic model potential calculations on AgH and Ag₂

1983 • 61 citations

Model potential study of the interactions in Ar₂, Kr₂ and Xe₂ dimers

1984 • 59 citations

Cu and Ag as one-valence-electron atoms: Pseudopotential CI results for CuO and AgO

1984 • 48 citations

Some aspects of the model potential method

1978 • 47 citations

A non-parametrized pseudopotential scheme adapted to the Hartree-Fock-Slater model

1977 • 40 citations

LCAO-local-spin-density calculations for V2 and Mn2

1985 • 36 citations

A local density functional—LCAO method with effective potentials for obtaining the electronic structure of molecules and clusters

1983 • 21 citations

Effective core potential calculations on the NiH42− ion as a test case for studying rotational barriers

1982 • 21 citations

Ground-state properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Ag</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>: A local-density pseudopotential approach

1983 • 18 citations

Pseudopotential SCF–MO studies of hypervalent compounds. IV. Structure, vibrational assignments, and intramolecular forces in IF7

1982 • 18 citations

A study of the valence interaction integrals in effective core potential applications

1983 • 18 citations

Model Potential Method in Hartree-Fock-Slater Formalism

1982 • 14 citations