The direct CI method

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

1975 • 2,416 citations

Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms

1971 • 2,165 citations

Individualized configuration selection in CI calculations with subsequent energy extrapolation

1974 • 1,246 citations

A semi‐empirical <scp>MO</scp> theory for ionization potentials and electron affinities

1977 • 546 citations

A new method for large-scale Cl calculations

1972 • 507 citations

Table of molecular integrals

1955 • 373 citations

The graphical unitary group approach to the electron correlation problem. Methods and preliminary applications

1979 • 363 citations

A quadratically convergent multiconfiguration–self-consistent field method with simultaneous optimization of orbitals and CI coefficients

1980 • 354 citations

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

1976 • 352 citations

Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurations

1980 • 342 citations

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

1975 • 312 citations

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

1973 • 220 citations

Self-Consistent Molecular Orbital Methods. V. Ab Initio Calculation of Equilibrium Geometries and Quadratic Force Constants

1970 • 218 citations

Unitary Group Approach to the Many-Electron Correlation Problem via Graphical Methods of Spin Algebras

1980 • 147 citations

Optimized transformation of four center integrals

1974 • 110 citations

Direct determination of pair natural orbitals

1975 • 105 citations

CEPA calculations on open-shell molecules. I. Outline of the method

1981 • 93 citations

Construction of the hamiltonian matrix in large configuration interaction calculations

1973 • 78 citations

Integral transformations. A bottleneck in molecular quantum mechanical calculations

1972 • 71 citations

Applications of the CRAY-1 for quantum chemistry calculations

1982 • 63 citations

Mathematical Problems in the Complete Quantum Predictions of Chemical Phenomena

1960 • 55 citations

The utilization of abelian point group symmetry in the graphical unitary group approach to the calculation of correlated electronic wavefunctions

1979 • 53 citations

Self-consistent electron pair theory for certain types of open shell wavefunctions

1977 • 18 citations

A partial transformation for application to perturbation theory configuration interaction

1978 • 8 citations