Efficient and accurate expansion methods for molecules in local density models

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

1955 • 10,259 citations

Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

1973 • 3,081 citations

Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>molecule

1981 • 2,069 citations

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies

1955 • 1,933 citations

Quantum Theory of Molecules and Solids

1951 • 1,912 citations

Self-Consistent-Field<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>X</mml:mi><mml:mi>α</mml:mi></mml:math>Cluster Method for Polyatomic Molecules and Solids

1972 • 891 citations

Calculations of molecular ionization energies using a self-consistent-charge Hartree–Fock–Slater method

1976 • 517 citations

A new computational approach to Slater’s SCF–Xα equation

1975 • 423 citations

Self-consistent molecular Hartree—Fock—Slater calculations II. The effect of exchange scaling in some small molecules

1973 • 403 citations

Linearized augmented plane-wave method for the electronic band structure of thin films

1979 • 370 citations

Chemical Bonding of a Molecular Transition-Metal Ion in a Crystalline Environment

1972 • 305 citations

Self-consistent molecular Hartree-Fock-Slater calculations

1975 • 202 citations

Generalized x-ray scattering factors in diatomic molecules

1975 • 91 citations

V. One‐Electron Density Functions and Many‐Centered Finite Multipole Expansions

1977 • 69 citations

Electron Densities from Gas-Phase Electron Diffraction Intensities. I. Preliminary Considerations

1969 • 39 citations

Localized-muffin-tin-orbital basis for atomic-cluster calculations within the local-density formalism

1980 • 28 citations

Basis-set effects in the quantum-mechanical description of transition-metal complexes

1980 • 21 citations

A solid state approach to the electronic structure of molecules: Self-consistent pseudopotential calculation of O2

1979 • 13 citations