Direct minimization in mc scf theory. the quasi-newton method

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

Thom H. Dunning · The Journal of Chemical Physics · 1970 · 5K citations

Natural Sciences, Chemistry, Physics +15

Gaussian-Type Functions for Polyatomic Systems. I

Sigeru Huzinaga · The Journal of Chemical Physics · 1965 · 5K citations

Natural Sciences, Chemistry, Physics +12

A new approach to variable metric algorithms

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

Computing, Computer Science, Algorithms +10

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

Björn O. Roos, Peter R. Taylor, Per E.M. Sigbahn · Chemical Physics · 1980 · 4K citations

Computing, Computer Science, Scientific Computing +7

Gaussian-Type Functions for Polyatomic Systems. II

Sigeru Huzinaga, Yoshiko Sakai · The Journal of Chemical Physics · 1969 · 3.2K citations

Natural Sciences, Chemistry, Physics +15