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

Laura Gagliardi, Nicholas C. Handy, Andrew G. Ioannou, Chris Kriton Skylaris, Steven Spencer, Andrew Willetts, Adrian M. Simper

Research output: Contribution to journalArticlepeer-review

34 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)187-193
Number of pages7
JournalChemical Physics Letters
Volume283
Issue number3-4
DOIs
StatePublished - Feb 6 1998

Bibliographical note

Funding Information:
LG would like to thank the European Union for support within the “Human Capital Mobility Program”, contract No. ERBFMRXCT96/0088. MAGIC is jointly owned by BNFL and the University of Cambridge.

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