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Efficient Method for Calculating Effective Core Potential Integrals

McKenzie, Simon C.; Epifanovsky, Evgeny; Barca, Giuseppe Maria Junior; Gilbert, Andrew; Gill, Peter

Description

Effective core potential (ECP) integrals are among the most difficult one-electron integrals to calculate due to the projection operators. The radial part of these operators may include r0, r-1, and r-2 terms. For the r0 terms, we exploit a simple analytic expression for the fundamental projected integral to derive new recurrence relations and upper bounds for ECP integrals. For the r-1 and r-2 terms, we present a reconstruction method that replaces these terms by a sum of r0 terms and show...[Show more]

CollectionsANU Research Publications
Date published: 2018-02-21
Type: Journal article
URI: http://hdl.handle.net/1885/230769
Source: Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.7b12679

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