Explicitly correlated coupled cluster methods with pair-specific geminals

Hans Joachim Werner, Gerald Knizia, Frederick R. Manby

Research output: Contribution to journalArticle

125 Scopus citations

Abstract

Explicitly correlated MP2-F12 and CCSD(T)-F12 methods with orbital-pair-specific Slater-type geminals are proposed. The fixed amplitude ansatz of Ten-no is used, and different exponents of the Slater geminal functions can be chosen for core-core, core-valence, and valence-valence pairs. This takes care of the different sizes of the correlation hole and leads to improved results when inner-shell orbitals are correlated. The complications and the extra computational cost as compared to corresponding calculations with a single geminal are minor. The improved accuracy of the method is demonstrated for spectroscopic properties of Br2, As2, Ga2, Cu2, GaCl, CuCl, and CuBr, where the d-orbitals are treated as core.

Original languageEnglish (US)
Pages (from-to)407-417
Number of pages11
JournalMolecular Physics
Volume109
Issue number3
DOIs
Publication statusPublished - Feb 10 2011

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All Science Journal Classification (ASJC) codes

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

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