The convergence properties of direct methods of energy minimization with respect to linear coefficients in the LCAO-MO-SCF approach

Function minimization by conjugate gradients

1964 • 4,653 citations

A Rapidly Convergent Descent Method for Minimization

1963 • 4,529 citations

An efficient method for finding the minimum of a function of several variables without calculating derivatives

1964 • 4,391 citations

Methods of Molecular Quantum Mechanics

1971 • 1,655 citations

Unified approach to quadratically convergent algorithms for function minimization

1970 • 594 citations

Methods of molecular quantum mechanics

1978 • 343 citations

The density matrix in self-consistent field theory I. Iterative construction of the density matrix

1956 • 197 citations

New iterative methods for solution of the eigenproblem

1966 • 108 citations

Optimization of SCF LCAO wave functions

1970 • 103 citations

Quasi-newton algorithms generate identical points

1972 • 80 citations

Ab initio molecular orbital calculations of the ground and excited states of the permanganate and chromate ions

1970 • 77 citations

Comparison of minimization procedures for UHF wave functions

1971 • 23 citations

Direct minimisation of the energy functional in some open-shell LCAO calculations on atoms

1970 • 23 citations

Direct minimization of the energy functional in <scp>LCAO</scp>–<scp>MO</scp> calculations

1973 • 19 citations