The Direct Configuration Interaction Method from Molecular Integrals

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

Quantum Theory of Many Particle Systems

1972 • 2,855 citations

The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

1975 • 2,416 citations

Methods of Molecular Quantum Mechanics

1971 • 1,655 citations

Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium

1929 • 1,578 citations

Structure of Fermion Density Matrices

1963 • 1,434 citations

Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system

1950 • 1,204 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

An accurate three-dimensional potential energy surface for H3

1978 • 771 citations

Successive Approximations by the Rayleigh-Ritz Variation Method

1933 • 707 citations

Accurate calculation of the attractive interaction of two ground state helium atoms

1973 • 572 citations

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

1962 • 523 citations

Ab initio potential energy surface for linear H3

1973 • 522 citations

A new method for large-scale Cl calculations

1972 • 507 citations

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

1966 • 422 citations

Ionization energies of water from PNO-CI calculations

2009 • 402 citations

A “Level–Shifting” method for converging closed shell Hartree–Fock wave functions

1973 • 355 citations

Methods of molecular quantum mechanics

1978 • 343 citations

MC-SCF. I. The multi-configuration self-consistent-field method

1973 • 330 citations

SCF-CI studies of correlation effects on hydrogen bonding and ion hydration

1975 • 312 citations

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

1939 • 244 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

The iterative calculation of several of the lowest or highest eigenvalues and corresponding eigenvectors of very large symmetric matrices

1973 • 199 citations

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

1966 • 192 citations

Algorithm for Diagonalization of Large Matrices

1965 • 178 citations

Studies in Perturbation Theory. IX. Connection Between Various Approaches in the Recent Development—Evaluation of Upper Bounds to Energy Eigenvalues in Schrödinger's Perturbation Theory

1965 • 174 citations

Wave Mechanics: The First Fifty Years

1974 • 160 citations

Wave mechanics : the first fifty years

1973 • 150 citations

Studies in Perturbation Theory. XI. Lower Bounds to Energy Eigenvalues, Ground State, and Excited States

1965 • 146 citations

Ab InitioCalculation of the Helium-Helium<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mmultiscripts><mml:mrow><mml:mi>Σ</mml:mi></mml:mrow><mml:mrow><mml:mi>g</mml:mi></mml:mrow><mml:mrow /><mml:mrow /><mml:mrow><mml:mo>+</mml:mo></mml:mrow><mml:mprescripts /><mml:mrow /><mml:mrow><mml:mn>1</mml:mn></mml:mrow><mml:mrow /><mml:mrow /></mml:mmultiscripts></mml:mrow></mml:math>Potential at Intermediate and Large Separations

1970 • 145 citations

Ab Initio Calculations on 62 Low-Lying States of the O2 Molecule

1968 • 142 citations

Calculation of the Attractive He Pair Potential

1970 • 114 citations

Variation-Perturbation Expansions and Padé Approximants to the Energy

1970 • 111 citations

Electronic wave functions II. A calculation for the ground state of the beryllium atom

1950 • 99 citations

MANY-ELECTRON THEORY OF ATOMS AND MOLECULES

1961 • 85 citations

Many-Electron Theory of Nonclosed-Shell Atoms and Molecules. II. Variational Theory

1966 • 82 citations

Reduced Partitioning Procedure in Configuration Interaction Studies. I. Ground States

1972 • 79 citations

Multiconfiguration Self-Consistent-Field Theory for Localized Orbitals. I. The Orbital Equations

1972 • 73 citations

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

1969 • 71 citations

SCF-CI studies of the equilibrium structure and the proton transfer barrier H3O 2 ?

1976 • 70 citations

Correlation effects on hydrogen-bond potentials. SCF Cl calculations for the systems HF−2 and H3O−2

1975 • 57 citations

Large configuration interaction calculations of nuclear spin—spin coupling constants. I. HD molecule

1974 • 56 citations

A new technique for describing the electronic states of atoms and molecules — The vector method

1975 • 54 citations

HNC Molecule in Interstellar Space? Some Pertinent Theoretical Calculations

1973 • 51 citations

Reduced partitioning procedure in configuration interaction studies. II. Excited states

1973 • 46 citations

Potential energy surfaces for H + Li2 → LiH + Li ground state surface from large scale configuration interaction

1975 • 45 citations

Theoretical studies on the stability of the H3O radical based on ab initio UHF-CI calculations

1977 • 41 citations

H 3 O 2 - の平衡構造とプロトン移動障壁のSCF CI法による研究

1976 • 30 citations

Large configuration interaction calculations of nuclear spin-spin coupling constants

1975 • 30 citations

Variational Theory

1974 • 21 citations

Open-shell valence configuration-interaction studies of diatomic and polyatomic molecules

2009 • 19 citations

MC–SCF and CI calculations for the ammonia molecule

1973 • 18 citations

Large configuration interaction calculations of nuclear spin-spin coupling constants

1975 • 18 citations