A priori identification of configurational deadwood
| Title | A priori identification of configurational deadwood |
| Publication Type | Journal Article |
| Year of Publication | 2009 |
| Authors | Bytautas L, Ruedenberg K |
| Journal Title | Chemical Physics |
| Volume | 356 |
| Pages | 64-75 |
| Date Published | 02/17 |
| ISBN Number | 0301-0104 |
| Accession Number | ISI:000263997700010 |
| Keywords | ab 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 |
| DOI | 10.1016/J.Chemphys.2008.11.021 |
