An approximate Hessian for molecular geometry optimization

A new approach to variable metric algorithms

R. Fletcher · The Computer Journal · 1970 · 4.1K citations · Full text

Computing, Computer Science, Algorithms +10

Conditioning of quasi-Newton methods for function minimization

David F. Shanno · Mathematics of Computation · 1970 · 3.7K citations · Full text

Computing, Computer Science, Mathematics +13

A family of variable-metric methods derived by variational means

Donald Goldfarb · Mathematics of Computation · 1970 · 3.1K citations

Natural Sciences, Mathematics, Computational Geometry +4

Approximate Self-Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems

John A. Pople, Gerald A. Segal · The Journal of Chemical Physics · 1966 · 1.9K citations

Natural Sciences, Chemistry, Physics +15

Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures

John A. Pople, D. P. Santry, Gerald A. Segal · The Journal of Chemical Physics · 1965 · 1.7K citations

Natural Sciences, Chemistry, Physics +13