Configuration Expansion by Means of Pseudonatural Orbitals

Note on an Approximation Treatment for Many-Electron Systems

1934 • 13,955 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

On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods

1966 • 2,892 citations

Methods of Molecular Quantum Mechanics

1971 • 1,655 citations

Structure of Fermion Density Matrices

1963 • 1,434 citations

Some Recent Advances in Density Matrix Theory

1960 • 1,428 citations

Methods of Molecular Quantum Mechanics

1993 • 1,066 citations

PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane

1973 • 988 citations

Reduced Density Matrices in Quantum Chemistry

1976 • 700 citations

Self-Consistent-Field Wave Functions for Hole States of Some Ne-Like and Ar-Like Ions

1965 • 699 citations

The World of Quantum Chemistry

1974 • 678 citations

Natural Orbitals in the Quantum Theory of Two-Electron Systems

1956 • 648 citations

PNO-CI and PNO-CEPA studies of electron correlation effects

1976 • 635 citations

Configuration interaction in orbital theories

1955 • 583 citations

PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first-row and second-row diatomic hydrides

1975 • 529 citations

Many-Electron Theory of Atoms and Molecules. I. Shells, Electron Pairs vs Many-Electron Correlations

1962 • 523 citations

Correlation Effects in Atoms

1963 • 518 citations

A new method for large-scale Cl calculations

1972 • 507 citations

The Many-Body Problem in Quantum Mechanics

1969 • 474 citations

Self-Consistent Perturbation Theory. I. Finite Perturbation Methods

1968 • 442 citations

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

1953 • 434 citations

Ionization energies of water from PNO-CI calculations

2009 • 402 citations

Studies in Configuration Interaction: The First-Row Diatomic Hydrides

1969 • 395 citations

The many-body problem in quantum mechanics

1967 • 361 citations

Approximations to Hartree—Fock Perturbation Theory

1966 • 357 citations

Theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions

1976 • 352 citations

Finite perturbation calculations for the static dipole polarizabilities of the first-row atoms

1976 • 326 citations

PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed-shell states

1975 • 309 citations

PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. II. The molecules BeH2, BH, BH3, CH4, CH−3, NH3 (planar and pyramidal), H2O, OH+3, HF and the Ne atom

1975 • 277 citations

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

1970 • 260 citations

Finite perturbation calculation for the static dipole polarizabilities of the atoms Na through Ca

1976 • 252 citations

Brueckner's Theory and the Method of Superposition of Configurations

1958 • 245 citations

The electronic structure of atoms and molecules : a survey of rigorous quantum mechanical results

1972 • 224 citations

Classification of configurations and the determination of interacting and noninteracting spaces in configuration interaction

1973 • 220 citations

Many-Electron Theory of Nonclosed-Shell Atoms and Molecules. I. Orbital Wavefunction and Perturbation Theory

1966 • 203 citations

Many-Body Perturbation Theory Applied to Open-Shell Atoms

1966 • 202 citations

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

1966 • 192 citations

PNO-CI and CEPA studies of electron correlation effects

1974 • 188 citations

Configuration-interaction study of atoms. I. Correlation energies of B, C, N, O, F, and Ne

1974 • 171 citations

Superposition of Configurations and Atomic Oscillator Strengths—Carbon i and ii

1967 • 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

PNO–CI (pair natural-orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. III. The molecules MgH2, AlH3, SiH4, PH3 (planar and pyramidal), H2S, HCl, and the Ar atom

1975 • 134 citations

Configuration-Interaction Calculation of H3 and H2

1965 • 131 citations

Theoretical Calculation of the Potential Curves of the Be2 Molecule

1967 • 125 citations

Molecular <scp>MC</scp>–<scp>SCF</scp> calculations

1970 • 113 citations

Natural Spin Orbital Analysis of Hydrogen Molecule Wave Functions

1959 • 111 citations

Direct determination of pair natural orbitals

1975 • 105 citations

Ab initio calculations on small hydrides including electron correlation

1970 • 105 citations

Superposition of Configurations and Atomic Oscillator Strengths - Boron Isoelectronic Sequence

1969 • 102 citations

Theory of Atomic Structure Including Electron Correlation. II. All-External Pair Correlations in the Various States and Ions of B, C, N, O, F, Ne, and Na, and Prediction of Electron Affinities and Atomic Excitation Energies

1969 • 99 citations

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

1968 • 88 citations

PNO–CI (pair-natural-orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. IV. The molecules N2, F2, C2H2, C2H4, and C2H6

1975 • 85 citations

Ab initio calculations on small hydrides including electron correlation

1968 • 74 citations

A study of the ground state wave function of carbon monoxide

1970 • 71 citations

Symmetry-Adapted Pair Correlations in Ne,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">F</mml:mi></mml:mrow><mml:mrow><mml:mo>−</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">Ne</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>, …

1971 • 70 citations

On the calculation of natural orbitals by perturbation theory

1973 • 67 citations

Correlation energy of the neon atom

1969 • 66 citations

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

1970 • 59 citations

The Theory of Pair-Correlated Wave Functions

1966 • 41 citations

Origin of the dimerization energy of BH3 to B2H6

1970 • 40 citations

Correlation Energy Calculations and Unitary Transformations for LiH

1968 • 38 citations

Ab initio calculations of small hydrides including electron correlation

1971 • 28 citations

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

1966 • 23 citations

Correlations between tetrahedrally localized orbitals

1968 • 20 citations

Configuration interaction procedure based on the calculation of perturbation theory natural orbitals: Applications to H2 and LiH

1974 • 18 citations

Pair Correlations in Closed-Shell Systems

1964 • 18 citations

A semi-empirical extrapolation technique for atomic and molecular properties derived from correlated wavefunctions

1976 • 14 citations

Potential curve for linear symmetric H3

2009 • 9 citations

Effects of Molecular Identity on Intermolecular Forces

1968 • 8 citations