Title of article
A two-centre implementation of the Douglas–Kroll transformation in relativistic calculations
Author/Authors
Gagliardi، نويسنده , , Laura and Handy، نويسنده , , Nicholas C. and Ioannou، نويسنده , , Andrew G. and Skylaris، نويسنده , , Chris-Kriton and Spencer، نويسنده , , Steven and Willetts، نويسنده , , Andrew and Simper، نويسنده , , Adrian M.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1998
Pages
7
From page
187
To page
193
Abstract
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.
Journal title
Chemical Physics Letters
Serial Year
1998
Journal title
Chemical Physics Letters
Record number
1772253
Link To Document