Properties and Uses of Natural Orbitals

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

Structure of Fermion Density Matrices

1963 • 1,434 citations

Some Recent Advances in Density Matrix Theory

1960 • 1,428 citations

Molecular Orbitals in Chemistry Physics and Biology

1965 • 774 citations

Recent Developments in Perturbation Theory

1964 • 656 citations

Natural Orbitals in the Quantum Theory of Two-Electron Systems

1956 • 648 citations

Correlation Effects in Atoms

1963 • 518 citations

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

1953 • 434 citations

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

1966 • 422 citations

Studies in Configuration Interaction: The First-Row Diatomic Hydrides

1969 • 395 citations

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

1966 • 359 citations

Superposition of Configurations and Natural Spin Orbitals. Applications to the He Problem

1959 • 305 citations

Electronic Wavefunctions for Atoms. III. Partition of Degenerate Spaces and Ground State of C

1970 • 260 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

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

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

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

1963 • 137 citations

Long-range interaction of two ls-hydrogen atoms expressed in terms of natural spin-orbitals

1959 • 134 citations

Natural Expansion of Exact Wavefunctions. II. The Hydrogen-Molecule Ground State

1962 • 132 citations

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

1971 • 130 citations

Electronic Wave Functions for Atoms. I. Ground State of Be

1968 • 130 citations

Eigenvalues of Density Matrices

1961 • 130 citations

Theoretical Calculation of the Potential Curves of the Be2 Molecule

1967 • 125 citations

First Excited 1Σg+ State of the Hydrogen Molecule

1961 • 115 citations

Natural Spin Orbital Analysis of Hydrogen Molecule Wave Functions

1959 • 111 citations

Ab initio calculations on small hydrides including electron correlation

1970 • 105 citations

Natural Orbitals for Hydrogen-Molecule Excited States

1966 • 101 citations

Theoretical Study of the LiH Molecule

1968 • 92 citations

Electron Correlation and Separated-Pair Approximation. An Application to Berylliumlike Atomic Systems

1968 • 88 citations

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

1970 • 88 citations

Correlation Energy and Molecular Properties of Hydrogen Fluoride

1967 • 85 citations

Analysis of Electron Correlation in Two-Electron Systems. I. H−, He, and Li+

1969 • 85 citations

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

1970 • 84 citations

Symmetry properties of natural orbitals and geminals I. Construction of spin‐ and symmetry‐adapted functions

1968 • 78 citations

Ab initio calculations on small hydrides including electron correlation

1968 • 74 citations

The Many-Body Problem in Quantum Mechanics

1968 • 72 citations

Natural Expansions of Exact Wavefunctions. III. The Helium-Atom Ground State

1963 • 71 citations

A study of the ground state wave function of carbon monoxide

1970 • 71 citations

Direct Calculation of Natural Orbitals by Many-Body Perturbation Theory: Application to Helium

1969 • 71 citations

Theoretical intensities for the transitions of H2. A study of the Franck-Condon principle

1967 • 68 citations

Interaction Energy of Two Ground-State Helium Atoms at Small Internuclear Distances

1967 • 68 citations

The Nature of the Two-Electron Chemical Bond. III. Natural Orbitals for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

1963 • 68 citations

Study of Separated Electron Pairs in the LiH Molecule

1965 • 61 citations

Theoretical Study of the BeH Molecule

1968 • 61 citations

Über die Symmetrie-Eigenschaften der reduzierten Dichtematrizen und der natürlichen Spin-Orbitale und Spin-Geminale (der natürlichen Ein- und Zwei-Elektronen-Funktionen)

1963 • 61 citations

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

1970 • 59 citations

Theoretical Study of the MgH Molecule

1970 • 55 citations

Long-range interaction of two 1s-hydrogen atoms expressed in terms of natural spin-orbitals

1965 • 55 citations

Pseudonatural Orbitals as a Basis for the Superposition of Configurations. II. Energy Surface for Linear H3

1968 • 53 citations

ELECTRON PAIRS IN THE BERYLLIUM ATOM¹

1962 • 52 citations

Natural Orbitals and Geminals of the Beryllium Atom

1965 • 51 citations

On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitals

1966 • 45 citations

Natural Orbitals, Divergences, and Variational Principles

1969 • 44 citations

Electronic Structure and Binding Energy of Carbon Monoxide

1960 • 43 citations

Approximate Natural Orbitals for Four-Electron Systems

1965 • 43 citations

Ab initio calculations on small hydrides including Electron correlation

1970 • 40 citations

Symmetry Properties of Reduced Density Matrices and Natural p-States

1970 • 39 citations

Natural Spin Orbitals for Helium

1955 • 39 citations

Some Properties of First Order Density Matrices with Special Application to Many-Electron Atoms

1960 • 39 citations

Correlation Splitting in the Hydrogen Molecule

1962 • 38 citations

The hartree-fock and the correlation energies of the H+3 ion and their dependence on the nuclear configuration

1967 • 37 citations

Calculation of Natural Orbitals and Wavefunctions by Perturbation Theory

1968 • 36 citations

Natural Expansions of Exact Wave Functions. I. Method

1962 • 35 citations

Comparison of the Hartree—Fock Orbital with the First Natural Spin Orbital for Two-Electron Systems

1963 • 33 citations

Configuration-Interaction Study of the H3− System. II. Expanded Basis

1968 • 32 citations

R�solution du probl�me � deux �lectrons en m�canique quantique par d�termination directe des orbitales naturelles

1963 • 31 citations

Electron Correlation and Electron-Pair Wavefunction for the Beryllium Atom

1965 • 31 citations

On the Calculations of Real Wave Functions In Natural Form for Two-Electron Systems

1963 • 31 citations

Unitary transformations and pair energies

1969 • 30 citations

Nature of the Two-Electron Chemical Bond. VII. Multicenter Bonds and H3+

1968 • 30 citations

On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitals

1966 • 23 citations

Approximate natural orbitals for carbon1 S

1967 • 23 citations

Angular Dependence of the First-Order Transition Density and Spin Density for Many-Electron Atoms

1962 • 16 citations

Nature of the Two-Electron Chemical Bond. IV. Natural Orbitals for He2++

1964 • 15 citations

Approximate Natural Spin Orbitals for the Hydrogen Molecule

1959 • 14 citations

The Nature of the Two-Electron Chemical Bond.¹ V. Electron Pairing and H₃⁺

1964 • 12 citations

The symmetry behaviour of the first-order density matrix and its natural orbitals for linear molecules

1970 • 11 citations

Valence-only correlation in LiH and BeH+

1968 • 11 citations

Compact natural orbital expansions for the helium ground state

1969 • 10 citations

Natural Occupation Amplitudes of Helium-Atom S-Type Wavefunctions

1968 • 8 citations

Doubly excited states and natural orbitals in the study of atoms by perturbation theory

1964 • 7 citations

Quantum-Mechanical Study of Some Three-Center Two-Electron Systems. II. A Natural-Orbital, Electron-Population, and Energy Analysis

1968 • 7 citations

The perturbation theory of the extended Hartree–Fock approximation for two‐electron atoms

1967 • 7 citations

Natural Orbitals for H2

1968 • 7 citations

Molecular Density Matrices from One-Center Wavefunctions

1970 • 5 citations

Preliminary results on the density matrix structure of the first beryllium1S excited state

1970 • 5 citations

1 / Z Perturbation Expansion for the Natural Orbitals of Two-Electron Atoms

1970 • 4 citations