J. Chim. Phys.
Volume 87, 1990
|Page(s)||2017 - 2025|
|Published online||29 May 2017|
An algebraic method for solving Hartree-Fock-Roothaan equations
Instituto de Física, Universidade Federal da Bahia, 40000 Salvador, Ba, Brasil.
2 Departamento de Física, Universidade de Brasilia, 70910 Brasilia, DF, Brasil.
A mathematical method for studying of Hartree - Fock equations in LCAO approximation is presented. The method provides Hartree - Fock - Roothaan solutions for any occupancy scheme and does not use ordering rules of the usual iterative self-consistent procedures. Equations and applications for closed-shell configuration are considered explicitly.
© Elsevier, Paris, 1990