✦ LIBER ✦

Relativistic multiconfiguration Hartree–SFock by means of direct perturbation theory

✍ Scribed by Dage Sundholm; Edgar Ottschofski

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 156 KB
Volume: 65
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)65:2<151::aid-qua6>3.0.co;2-v

No coin nor oath required. For personal study only.

✦ Synopsis

A relativistic direct perturbation theory approach has been implemented at the multiconfiguration Hartree᎐Fock level into the numerical program 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 relativistic valence-correlation correction to the rare gases is found to be very small, while for Zn, Cd, and Hg the first-order relativistic corrections to the valence-correlation energy are calculated to be y4.6, y6.3, and y17.4 mH, respectively.