Multi-reference weak pairs local configuration interaction: Efficient calculations of bond breaking

Derek Walter, Emily A. Carter

Research output: Contribution to journalArticle

41 Scopus citations

Abstract

We present a new local multi-reference singles and doubles configuration interaction (MRSDCI) algorithm. The method presented here eliminates configurations if they involve simultaneous excitations out of widely separated internal orbitals and is therefore based on the weak pairs approximation of Saebø and Pulay. Although the resulting truncated CI expansions have only about 50% as many CSFs as the non-local MRSDCI, we show that they can recover over 99% of the correlation energy. Additionally, we show for the first time that they can accurately describe bond dissociation.

Original languageEnglish (US)
Pages (from-to)177-185
Number of pages9
JournalChemical Physics Letters
Volume346
Issue number1-2
DOIs
StatePublished - Sep 28 2001
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Multi-reference weak pairs local configuration interaction: Efficient calculations of bond breaking'. Together they form a unique fingerprint.

  • Cite this