Optimization of SCF LCAO wave functions

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Function minimization by conjugate gradients

1964 • 4,653 citations

A Rapidly Convergent Descent Method for Minimization

1963 • 4,529 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

Use of Gaussian Functions in the Calculation of Wavefunctions for Small Molecules. I. Preliminary Investigations

1963 • 192 citations

Multi-Configuration Self-Consistent-Field Theory

1967 • 173 citations

The valence-bond theory of molecular structure II. Reformulation of the theory

1954 • 86 citations

The determination of SCF LCAO solutions for open shell configurations

1968 • 57 citations

Use of Gaussian Functions in the Calculation of Wavefunctions for Small Molecules. III. The Orbital Basis and Its Effect on Valence

1965 • 48 citations

A Technique for Orthogonalization

1969 • 19 citations