Geometry optimization in ab initio molecular orbital theory

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

Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals

1969 • 4,043 citations

A new approach to variable metric algorithms

1970 • 3,787 citations

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1969 • 2,327 citations

Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrization

1972 • 736 citations

A Comparison of Several Current Optimization Methods, and the use of Transformations in Constrained Problems

1966 • 379 citations

Rapid geometry optimization for semi-empirical molecular orbital methods

1971 • 342 citations

Computational experience with quadratically convergent minimisation methods

1970 • 341 citations

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1970 • 205 citations

Optimization of SCF LCAO wave functions

1970 • 103 citations

Hetero-atomic molecules: semi-empirical (π+σ) molecular orbital calculations and prediction of physical properties

1971 • 14 citations

Benzene in the extended hückel approximation: an unexpected geometry

1972 • 4 citations