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

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

1971 • 9,621 citations

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

1973 • 3,081 citations

The structure and properties of water

1970 • 2,973 citations

ESCA applied to free molecules

1969 • 2,132 citations

Quantum Theory of Molecules and Solids

1951 • 1,912 citations

Optimization of the Statistical Exchange Parameter<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>for the Free Atoms H through Nb

1972 • 1,172 citations

Statistical Exchange-Correlation in the Self-Consistent Field

1972 • 1,008 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

Computational Methods in Band Theory

1971 • 502 citations

Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular Ions

1966 • 459 citations

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

1973 • 403 citations

Electronic Structure of CO and BF

1965 • 315 citations

Analytic Self-Consistent Field Wavefunctions and Computed Properties for Homonuclear Diatomic Molecules

1964 • 226 citations

Computational Methods for Large Molecules and Localized States in Solids

1973 • 225 citations

Photoelectron Spectra of the Halogens

1971 • 212 citations

Approximate Hartree–Fock Wavefunctions, One-Electron Properties, and Electronic Structure of the Water Molecule

1968 • 173 citations

Self-Consistent Molecular Orbital Methods. VI. Energy Optimized Gaussian Atomic Orbitals

1970 • 121 citations

Total Energy in the Multiple Scattering Formalism: Application to the Water Molecule

1972 • 104 citations

Limited Expansion of Diatomic Overlap (LEDO): A Near-Accurate Approximate Ab Initio LCAO MO Method. I. Theory and Preliminary Investigations

1971 • 78 citations

Self-Consistent Molecular-Orbital Methods. II. Projection of Diatomic Differential Overlap (PDDO)

1969 • 50 citations

Long range interaction energies using Gaussian basis sets and a one center method

1972 • 30 citations

On the transition state in the Xα method

1973 • 26 citations