RELATIVISTIC MULTICONFIGURATION HARTREE-FOCK BY MEANS OF DIRECT PERTURBATION-THEORY

Authors
SUNDHOLM D OTTSCHOFSKI E
Citation
D. Sundholm et E. Ottschofski, RELATIVISTIC MULTICONFIGURATION HARTREE-FOCK BY MEANS OF DIRECT PERTURBATION-THEORY, International journal of quantum chemistry, 65(2), 1997, pp. 151-158
Citations number
30
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
65
Issue
2
Year of publication
1997
Pages
151 - 158
Database
ISI
SICI code
0020-7608(1997)65:2<151:RMHBMO>2.0.ZU;2-O
Abstract
A relativistic direct perturbation theory approach has been implemente d at the multiconfiguration Hartree-Fock level into the numerical prog ram package LUCAS. The method has been applied to the closed-shell Be, Zn, Cd, and Hg atoms and to the rare gases Ne to Rn. The scalar relat ivistic valence-correlation correction to the rare gases is found to b e very small, while for Zn, Cd, and Hg the first-order relativistic co rrections to the valence-correlation energy are calculated to he -4.6, -6.3, and -17.4 mH, respectively. (C) 1997 John Wiley & Sons, Inc.