Improving the performance of direct coupled cluster analytical gradients algorithms

S. Ajith Perera, Piotr B. Rozyczko, Rodney J. Bartlett, So Hirata

Research output: Contribution to journalArticle

Abstract

The flexibility offered by the coupled cluster (CC) energy functional is exploited to solve for the CC T amplitudes and the CC response Λ amplitudes simultaneously as opposed to the traditional two-stage (first for T and then for Λ for the converged T) approach. We have shown numerically that the proposed scheme does not suffer from convergence failures or unmanageable increases in cost. The potential advantages of the proposed scheme for integral direct atomic orbital basis set CC formulations are discussed.

Original languageEnglish (US)
Pages (from-to)2081-2083
Number of pages3
JournalMolecular Physics
Volume103
Issue number15-16
DOIs
StatePublished - Aug 10 2005
Externally publishedYes

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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