An efficient method for calculating effective core potential integrals which involve projection operators

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

Research output: Contribution to journalArticle

19 Scopus citations

Abstract

An efficient approach for evaluating effective core potential integrals which involve projection operators has been implemented in the MAGIC quantum chemistry program. The methodology is presented and its performance is examined through illustrative calculations on transition metal and actinide compounds.

Original languageEnglish (US)
Pages (from-to)445-451
Number of pages7
JournalChemical Physics Letters
Volume296
Issue number5-6
DOIs
StatePublished - Nov 13 1998

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