Pseudospectral double excitation configuration interaction

Todd J. Martinez, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

25 Scopus citations

Abstract

We present a pseudospectral formulation of the single reference, closed shell double excitation configuration interaction method using a generator state self-consistent electron pair approach. The method scales as O(n 2N3), compared to the conventional scaling of O(n 2N4 +n3N3). In no case tested does the pseudospectral energy differ by more than 0.35 mhartree from the conventional result.

Original languageEnglish (US)
Pages (from-to)7081-7085
Number of pages5
JournalThe Journal of chemical physics
Volume98
Issue number9
DOIs
StatePublished - 1993
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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