Pseudospectral multireference single and double excitation configuration interaction

Todd J. Martinez, Emily A. Carter

Research output: Contribution to journalArticle

31 Scopus citations

Abstract

We present a pseudospectral formulation of the multireference single and double excitation configuration interaction method. A formal scaling advantage is achieved and practical timings are presented. The accuracy of the pseudospectral approximation within this method is probed for a variety of test cases. The method is typically accurate to within 1 mhartree while being up to six times faster than conventional codes.

Original languageEnglish (US)
Pages (from-to)7564-7572
Number of pages9
JournalThe Journal of chemical physics
Volume102
Issue number19
DOIs
StatePublished - Jan 1 1995
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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