Comparison of configuration interaction expansions based on different orbital transformations

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

Configuration interaction calculations on the nitrogen molecule

1974 • 2,810 citations

Individualized configuration selection in CI calculations with subsequent energy extrapolation

1974 • 1,246 citations

Individualized configuration selection in CI calculations with subsequent energy extrapolation

1974 • 831 citations

Reduced Density Matrices in Quantum Chemistry

1976 • 700 citations

Excited States of H2O using improved virtual orbitals

1969 • 599 citations

Many-Body Perturbation Theory Applied to Atoms

1964 • 492 citations

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

1966 • 359 citations

Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde

1969 • 284 citations

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

1973 • 199 citations

A b i n i t i o SCF and CI studies on the ground state of the water molecule. I. Comparison of CGTO and STO basis sets near the Hartree–Fock limit

1975 • 167 citations

Nature of the Configuration-Interaction Method inAb InitioCalculations. I. Ne Ground State

1970 • 165 citations

Selection of the Proper Canonical Roothaan-Hartree-Fock Orbitals for Particular Applications. I. Theory

1972 • 155 citations

A b i n i t i o study of the π-electron states of t r a n s-butadiene

1975 • 138 citations

Configuration Interaction Description of Electron Correlation

1974 • 135 citations

Theoretical Calculation of the Potential Curves of the Be2 Molecule

1967 • 125 citations

A configuration interaction study of the spin dipole‐dipole parameters for formaldehyde and methylene

1973 • 97 citations

Theoretical Study of the LiH Molecule

1968 • 92 citations

A study of the ground state wave function of carbon monoxide

1970 • 71 citations

On the calculation of natural orbitals by perturbation theory

1973 • 67 citations

CI calculations for the inversion barrier of ammonia

1974 • 46 citations

Selection of Proper Canonical Orbitals. II. Water

1972 • 38 citations