| Issue |
J. Chim. Phys.
Volume 87, 1990
|
|
|---|---|---|
| Page(s) | 2017 - 2025 | |
| DOI | https://doi.org/10.1051/jcp/1990872017 | |
| Published online | 29 May 2017 | |
J. Chim. Phys., Vol. 87 (1990), pp. 2017–2025
An algebraic method for solving Hartree-Fock-Roothaan equations
1
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