Electronic states and nature of bonding in the molecule RhN by all-electron ab initio calculations

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

Molecular spectra and molecular structure, iv, constants of diatomic molecules

W.J. Orville-Thomas · Journal of Molecular Structure · 1980 · 2.1K citations

Natural Sciences, Chemistry, Physics +16

The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule

Per E. M. Siegbahn, Jan Almløf, Anders Heiberg et al. · The Journal of Chemical Physics · 1981 · 1.2K citations

Natural Sciences, Chemistry, Physics +11

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 · 754 citations

Natural Sciences, Physics, Computational Chemistry +12

Approximate Atomic Wavefunctions

Sigeru Huzinaga, D. McWilliams, B. Domsky · The Journal of Chemical Physics · 1971 · 291 citations

Natural Sciences, Physics, Atomic Physics +3