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Relativistic multiconfiguration Hartree–SFock by means of direct perturbation theory
Author(s) -
Sundholm Dage,
Ottschofski Edgar
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)65:2<151::aid-qua6>3.0.co;2-v
Subject(s) - valence (chemistry) , chemistry , electronic correlation , perturbation theory (quantum mechanics) , atomic physics , relativistic quantum chemistry , hartree , perturbation (astronomy) , hartree–fock method , open shell , scalar (mathematics) , physics , quantum electrodynamics , quantum mechanics , molecule , mathematics , geometry
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 −4.6, −6.3, and −17.4 mH, respectively. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 151–158, 1997