A METHOD FOR THE DETERMINATION OF THE HARTREE-FOCK LIMIT - APPLICATION TO CLOSED-SHELL ATOMS

Authors
MORGON NH CUSTODIO R MOHALLEM JR
Citation
Nh. Morgon et al., A METHOD FOR THE DETERMINATION OF THE HARTREE-FOCK LIMIT - APPLICATION TO CLOSED-SHELL ATOMS, Journal of molecular structure. Theochem, 394(2-3), 1997, pp. 95-100
Citations number
15
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
394
Issue
2-3
Year of publication
1997
Pages
95 - 100
Database
ISI
SICI code
0166-1280(1997)394:2-3<95:AMFTDO>2.0.ZU;2-F
Abstract
A procedure based on the discretized version of the generator coordina te Hartree-Fock method is introduced to reach the Hartree-Fock SCF lim it. The method represents a simple and efficient operation to reach a high level of accuracy of electronic energy. Problems of linear depend ence and local minima of energy are controlled. Results for some close d-shell atoms are presented. (C) 1997 Elsevier Science B.V.