Selection of the Proper Canonical Roothaan-Hartree-Fock Orbitals for Particular Applications. I. Theory

Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms

1934 • 6,923 citations

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Extended Hartree—Fock Wavefunctions: Optimized Valence Configurations for H2 and Li2, Optimized Double Configurations for F2

1966 • 422 citations

A Natural Orbital Based Energy Calculation for Helium Hydride and Lithium Hydride

1966 • 359 citations

Atomic Bethe-Goldstone Equations. III. Correlation Energies of Ground States of Be, B, C, N, O, F, and Ne

1968 • 210 citations

Pseudonatural Orbitals as a Basis for the Superposition of Configurations. I. He2+

1966 • 192 citations

Virtual Orbitals in Hartree–Fock Theory. II

1971 • 180 citations

Nature of the Configuration-Interaction Method inAb InitioCalculations. I. Ne Ground State

1970 • 165 citations

Modified Perturbation Theory for Atoms and Molecules Based on a Hartree–Fock φ

1968 • 157 citations

Ab InitioCalculation of the Helium-Helium<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mmultiscripts><mml:mrow><mml:mi>Σ</mml:mi></mml:mrow><mml:mrow><mml:mi>g</mml:mi></mml:mrow><mml:mrow /><mml:mrow /><mml:mrow><mml:mo>+</mml:mo></mml:mrow><mml:mprescripts /><mml:mrow /><mml:mrow><mml:mn>1</mml:mn></mml:mrow><mml:mrow /><mml:mrow /></mml:mmultiscripts></mml:mrow></mml:math>Potential at Intermediate and Large Separations

1970 • 145 citations

Theoretical Calculation of the Potential Curves of the Be2 Molecule

1967 • 125 citations

Correlation Energy and Molecular Properties of Hydrogen Fluoride

1967 • 85 citations

Correlation Energies and Auger Rates in Atoms with Inner-Shell Vacancies

1971 • 51 citations

Correlation Energy Calculations and Unitary Transformations for LiH

1968 • 38 citations

The accuracy of atomic wave functions and their scale

1961 • 38 citations

Unitary transformations and pair energies

1969 • 30 citations

Unitary Transformations and Pair Energies. III. Relation to Perturbation Theory

1972 • 29 citations