Potential curves of BO and LiO calculated with the complete active space SCF (CASSCF) 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

Nitrogen Molecules, Engineering, Computational Chemistry +16

Gaussian-Type Functions for Polyatomic Systems. I

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

Spectral Theory, Engineering, Gaussian-type Orbitals +18

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 · 3.9K citations

Numerical Analysis, Engineering, Aerospace Engineering +6

Gaussian-Type Functions for Polyatomic Systems. II

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

Engineering, Generalized Function, Physics +14

A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method

Per Siegbahn, Anders Heiberg, Björn O. Roos et al. · Physica Scripta · 1980 · 744 citations

Numerical Analysis, Method Of Fundamental Solution, Numerical Computation +13