Brillouin's theorem in Roothaan's open-shell SCF method

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

1934 • 6,923 citations

Personal communication

1989 • 2,984 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

Quantum theory of atomic structure

1961 • 1,152 citations

Molecular Orbitals in Chemistry Physics and Biology

1965 • 774 citations

A Study of Two-Center Integrals Useful in Calculations on Molecular Structure. I

1951 • 753 citations

Quantum theory of atomic structure

1961 • 723 citations

Excited States of H2O using improved virtual orbitals

1969 • 599 citations

Configuration interaction in orbital theories

1955 • 583 citations

Ground states of conjugated molecules. IX. Hydrocarbon radicals and radical ions

1968 • 324 citations

Virtual Orbitals in Hartree-Fock Theory

1970 • 274 citations

Virtual Orbitals in Hartree–Fock Theory. II

1971 • 180 citations

Orbital Theories of Electronic Structure

1962 • 173 citations

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

1968 • 157 citations

The molecular orbital theory of chemical valency. III. Properties of molecular orbitals

1950 • 123 citations

On the Jahn-Teller distortion of CH₄⁺

1971 • 113 citations

The proper treatment of off-diagonal lagrange multipliers and coupling operators in self-consistent field equations

1969 • 71 citations

Analysis of Koopmans' Theorem

1968 • 50 citations

Brillouin's theorem and the Hellmann-Feynman theorem for Hartree-Fock wave functions

1971 • 45 citations

Hartree-Fock Wave Functions without Symmetry and Equivalence Restrictions and the Calculation of Hyperfine-Structure Expectation Values for the Lowest<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mmultiscripts><mml:mrow><mml:mi>P</mml:mi></mml:mrow><mml:mprescripts /><mml:mrow /><mml:mrow><mml:mn>2</mml:mn></mml:mrow><mml:mrow /><mml:mrow /></mml:mmultiscripts></mml:mrow></mml:math>States of Boron and Lithium

1970 • 39 citations

Generalization of Dewar's half-electron method for calculating energies of open-shell electronic states

1971 • 36 citations

On the derivation of necessary conditions on Hartree-Fock orbitals

1970 • 29 citations

Molecular orbitals in chemistry, physics, and biology : a tribute to R. S. Mulliken

1964 • 28 citations

On the solution of the schrödinger equation in terms of wavefunctions least distorted from products of atomic wavefunctions

1971 • 28 citations

Sources of error in open shell Hartree-Fock calculations

1971 • 16 citations

�ber eine N�herung zur L�sung des ?Self-consistent-field? Verfahrens f�r Systeme mit ungepaarten Elektronen I. Die Methode

1968 • 10 citations

Vergleich einiger vereinfachter Methoden zur L�sung des SCF-Problems bei Systemen mit ungepaarten Elektronen

1968 • 8 citations

Quantum optics

1965 • 1 citations