AN EFFICIENT RELATIVISTIC MULTIREFERENCE CONFIGURATION-INTERACTION METHOD

Authors
VIJAYAKUMAR M ROSZAK S BALASUBRAMANIAN K
Citation
M. Vijayakumar et al., AN EFFICIENT RELATIVISTIC MULTIREFERENCE CONFIGURATION-INTERACTION METHOD, Chemical physics letters, 215(1-3), 1993, pp. 87-92
Citations number
24
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
215
Issue
1-3
Year of publication
1993
Pages
87 - 92
Database
ISI
SICI code
0009-2614(1993)215:1-3<87:AERMCM>2.0.ZU;2-F
Abstract
The efficiency of the relativistic configuration interaction method ha s been improved by employing individualized configuration selection an d energy extrapolation procedures. The performed tests for Bi2 and Pb2 show the usefulness of the proposed method for the computation of ene rgies and properties. The newly developed method which includes both e xtrapolation and the Davidson correction accounting for unlinked quadr upole clusters is called the relativistic multireference CI.