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Towards multireference equivalents of the G2 and G3 methods

Solling, Theis I.; Smith, David M.; Radom, Leo; Freitag, Mark A.; Gordon, Mark S.

Description

The effect of replacing the standard single-determinant reference wave functions in variants of G2 and G3 theory by multireference (MR) wave functions based on a full-valence complete active space has been investigated. Twelve methods of this type have been introduced and comparisons, based on a slightly reduced G2-1 test set, are made both internally and with the equivalent single-reference methods. We use CASPT2 as the standard MR-MP2 method and MRCl+Q as the higher correlation procedure in...[Show more]

CollectionsANU Research Publications
Date published: 2001-11-15
Type: Journal article
URI: http://hdl.handle.net/1885/15978
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1411998

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