Towards multireference equivalents of the G2 and G3 methods
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]
|Collections||ANU Research Publications|
|Source:||The Journal of Chemical Physics|
|01_Solling_Towards_multireference_2001.pdf||467.74 kB||Adobe PDF|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.