A priori identification of configurational deadwood

TitleA priori identification of configurational deadwood
Publication TypeJournal Article
Year of Publication2009
AuthorsBytautas L, Ruedenberg K
Journal TitleChemical Physics
Volume356
Pages64-75
Date Published02/17
ISBN Number0301-0104
Accession NumberISI:000263997700010
Keywordsab initio quantum chemistry, configuration interaction, consistent-field method, correlation-energy extrapolation, coupled-cluster theory, electron correlation, electronic structure, molecular electronic wavefunctions, multi-configurational valence spaces
Abstract

A method is given for the a priori assessment of those terms in a configuration interaction expansion that can be deleted if a given error in the energy is tolerated. The truncations are performed independently for the quadruple, quintuple and sextuple excitations on the basis of information derived from the double and triple excitations. The effectiveness of the method is illustrated by application to SDTQ56-Cl wave-functions of the molecules HNO, N-2 and NCCN. (C) 2008 Elsevier B.V. All rights reserved.

URL<Go to ISI>://000263997700010
DOI10.1016/J.Chemphys.2008.11.021