A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations

被引：30
|
作者：
Gagliardi, L
Handy, NC
Ioannou, AG
Skylaris, CK
Spencer, S
Willetts, A
Simper, AM
机构：
[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
[2] BNFL, Preston PR4 0XJ, Lancs, England
来源：
CHEMICAL PHYSICS LETTERS | 1998年 / 283卷 / 3-4期
关键词：
D O I：
10.1016/S0009-2614(97)01346-8
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
An implementation of the Douglas-Kroll (DK) transformation is described within a new relativistic quantum chemistry code, MAGIC, which performs calculations on systems containing heavy atoms. This method reduces the computational cost in terms of memory requirements that are associated with completeness identities in the DK implementation by factorizing the one-electron matrices into smaller ones that depend only on two atoms at a time. Examples are presented. (C) 1998 Elsevier Science B.V.
引用
收藏
页码：187 / 193
页数：7
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