Self-Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H3, BH, H2O, C2H6, and O2

Spectra of diatomic molecules

1950 • 5,975 citations

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

1970 • 4,990 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals

1969 • 4,043 citations

The Conservation of Orbital Symmetry

1969 • 3,870 citations

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

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

Quantum Theory of Molecules and Solids

1951 • 1,912 citations

Localized Atomic and Molecular Orbitals

1963 • 1,526 citations

Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to Another

1960 • 1,204 citations

THE NATURE OF THE CHEMICAL BOND. APPLICATION OF RESULTS OBTAINED FROM THE QUANTUM MECHANICS AND FROM A THEORY OF PARAMAGNETIC SUSCEPTIBILITY TO THE STRUCTURE OF MOLECULES

1931 • 1,197 citations

Natural Orbitals in the Quantum Theory of Two-Electron Systems

1956 • 648 citations

The molecular orbital theory of chemical valency XVI. A theory of paired-electrons in polyatomic molecules

1953 • 434 citations

Molecular Energy Levels and Valence Bonds

1931 • 340 citations

Directed Valence in Polyatomic Molecules

1931 • 323 citations

Localized Atomic and Molecular Orbitals. II

1965 • 305 citations

The Shared-Electron Chemical Bond

1928 • 244 citations

Improved Quantum Theory of Many-Electron Systems. I. Construction of Eigenfunctions of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mover><mml:mrow><mml:mi>S</mml:mi></mml:mrow><mml:mrow><mml:mi>^</mml:mi></mml:mrow></mml:mover><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>Which Satisfy Pauli's Principle

1967 • 237 citations

Direct Determination of Natural Orbitals and Natural Expansion Coefficients of Many-Electron Wavefunctions. I. Natural Orbitals in the Geminal Product Approximation

1964 • 235 citations

Theory of Separated Electron Pairs

1958 • 232 citations

Improved Quantum Theory of Many-Electron Systems. V. The Spin-Coupling Optimized GI Method

1969 • 209 citations

Multi-Configuration Self-Consistent-Field Theory

1967 • 173 citations

Correlation Energy in Atomic Systems. IV. Degeneracy Effects

1966 • 169 citations

Theorem on Separability of Electron Pairs

1960 • 157 citations

Direct Calculation of Approximate Natural Orbitals and Natural Expansion Coefficients of Atomic and Molecular Electronic Wavefunctions. II. Decoupling of the Pair Equations and Calculation of the Pair Correlation Energies for the Be and LiH Ground States

1968 • 143 citations

Self-Consistent Group Calculations on Polyatomic Molecules. I. Basic Theory with an Application to Methane

1965 • 142 citations

The Method of Optimized Valence Configurations: A Reasonable Application of the Multiconfiguration Self-Consistent-Field Technique to the Quantitative Description of Chemical Bonding

1970 • 142 citations

Die L�sung des quantenmechanischen Zwei-Elektronenproblems durch unmittelbare Bestimmung der nat�rlichen Einelektronenfunktionen

1963 • 137 citations

Ab Initio Potential Curve for the X 3Σg− State of O2

1971 • 130 citations

The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions

1969 • 121 citations

Natural Spin Orbital Analysis of Hydrogen Molecule Wave Functions

1959 • 111 citations

A quantum-mechanical study of the water molecule

1960 • 110 citations

Generalized orbital description of the reactions of small molecules

1971 • 107 citations

Note on the Separability Theorem for Electron Pairs

1961 • 91 citations

C 2υ Potential Energy Surfaces for Seven Low-Lying States of CH2

1971 • 88 citations

Electronic structure of methylene

1969 • 87 citations

Spin-Optimized Self-Consistent Field Wave Functions

1969 • 85 citations

Electron Correlation and Separated Pair Approximation in Diatomic Molecules. I. Theory

1970 • 84 citations

Angular Dependence of Electron Impact Excitation Cross Sections of O2

1972 • 81 citations

Natural Orbital Expansion of Interacting Geminals

1969 • 78 citations

Electron Correlation in the Lowest Σ+1 State of Beryllium Oxide

1971 • 72 citations

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

1969 • 71 citations

Theory of Electronic Excitation and Reorganization in the Formaldehyde Molecule

1960 • 61 citations

Multiconfiguration Wavefunctions for the Water Molecule

1971 • 57 citations

The incorporation of quadratic convergence into open-shell self-consistent field equations

1970 • 57 citations

Theoretical investigations of the trimethylene biradical

1972 • 47 citations

Self-Consistent Group Calculations on Polyatomic Molecules. II. Hybridization and Optimum Orbitals in Water

1965 • 43 citations

Molecular orbital studies of diatomic molecules

1963 • 43 citations

Orbital Approximation to Spatial Eigenfunctions of the Many-Electron Hamiltonian

1969 • 32 citations

Electronic Energy of LiH and BeH

1957 • 30 citations

Geminal Product Wavefunctions: A General Formalism

1971 • 30 citations

Theoretical studies of the ground and excited electronic states of the benzynes by abinitio self-consistent-field and configuration-interaction methods

1971 • 29 citations

Extended group function calculations for H₂O, NH₃ and CH₄

1970 • 23 citations

Orbital Description and Properties of the BH Molecule

1972 • 20 citations

Quantum-Mechanical Study of the F 1Πu and f 3Πu States of He2

1969 • 20 citations

Transferability of Strongly Orthogonal Geminals between H2O and H2O2

1970 • 19 citations

A new type of wavefunction for BH

1970 • 19 citations

Self-Consistent Group Calculations on Polyatomic Molecules. IV. Substituted Methanes

1970 • 16 citations

Symmetry Properties of One- and Two-Electron Correlation Functions in the Many-Electron Theory of Atoms and Molecules

1967 • 13 citations

Minimum basis self-consistent group function calculations

1968 • 13 citations

Tracer Experiments on the Reaction of UH3 with Aqueous Acid

1960 • 8 citations