Theoretical Study of the Σ+1, 3Σ+, 3Π, 1Π States of NaLi and the Σ+2 State of NaLi+

Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction

1955 • 3,424 citations

Methods in Computational Physics

1964 • 2,231 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

The Energy Levels of a Rotating Vibrator

1932 • 1,857 citations

Ab Initio Computations in Atoms and Molecules

1965 • 1,526 citations

Potential-Energy Curves for the X 1Σg+, b3Σu+, and C 1Πu States of the Hydrogen Molecule

1965 • 1,371 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

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

Electronic Structure of CO and BF

1965 • 315 citations

Self-consistent field, including exchange and superposition of configurations, with some results for oxygen

1939 • 244 citations

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

1964 • 226 citations

Single-Configuration Wavefunctions and Potential Curves for the Ground States of He2, Ne2, and Ar2

1967 • 196 citations

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

1966 • 192 citations

Multi-Configuration Self-Consistent-Field Theory

1967 • 173 citations

Complete multi-configuration self-consistent field theory

1967 • 164 citations

A Generalized Self-Consistent Field Method

1953 • 145 citations

Extended Hartree—Fock Ground-State Wavefunctions for the Lithium Molecule

1967 • 131 citations

On the basis of orbital theories

1955 • 120 citations

Electronic Structure of C2

1966 • 116 citations

Analytical Methods in Hartree-Fock Self-Consistent Field Theory

1961 • 107 citations

Applicability of Roothaan's Self-Consistent Field Theory

1960 • 107 citations

Atomic Multiconfiguration Self-Consistent-Field Wavefunctions

1969 • 98 citations

Photosensitized Ionization of Alkali-Metal Vapors

1965 • 98 citations

The existence of intermetallic compounds in the vapour state. The spectra of the alkali metals, and of their alloys with each other

1928 • 90 citations

Electron Correlation and Separated Pair Approximation in Diatomic Molecules. II. Lithium Hydride and Boron Hydride

1970 • 88 citations

Quantum-Mechanical Calculations for the Electric Field Gradients and other Electronic Properties of Lithium Hydride: The Use of Mixed Orbital Sets

1964 • 85 citations

Electronic Structure of the B2 Molecule

1967 • 79 citations

Optimized Single-Configuration Wavefunction for the Ground State of Lithium Fluoride

1963 • 72 citations

Extended Hartree—Fock Wavefunctions: General Theory of Optimized-Valence Configurations and Its Application to Diatomic Molecules

1967 • 70 citations

Study of Separated Electron Pairs in the LiH Molecule

1965 • 61 citations

Electron Correlation and Separated Pair Approximation in Diatomic Molecules. III. Imidogen

1970 • 59 citations

Two-configuration, self-consistent field theory

1966 • 56 citations

Optimized Valence Configurations and the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">F</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Molecule

1970 • 53 citations

Recent progress beyond the hartree-fock method for diatomic molecules: The method of optimized valence configurations

2009 • 48 citations

Excited Electronic States of Lithium and Sodium Molecules

1960 • 48 citations

Double Configuration Self-Consistent Field Study of the Πu1, 3Πu, 1Πg and Πg3 States of H2

1969 • 42 citations

Optimum-Multiconfiguration Self-Consistent-Field Equations

1965 • 35 citations

Electronic Structure of CH+

1965 • 21 citations

Approximate Hartree-Fock Calculations on Small Molecules

1967 • 21 citations

An Investigation of the Existence of a Sodium Lithium Molecule

1951 • 5 citations

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