Spin-free [2]R12 basis set incompleteness correction to the local multireference configuration interaction and the local multireference average coupled pair functional methods

Luke B. Roskop, Edward F. Valeev, Emily A. Carter, Mark S. Gordon, Theresa L. Windus

Research output: Contribution to journalArticle

2 Scopus citations

Abstract

The local multireference configuration interaction (LMRCI) and local multireference averaged coupled pair functional (LMRACPF) methods are extended to include explicit correlation via the universal spin-free [2]R12 basis set incompleteness correction. Four test cases are examined to measure the performance of the LMRCI+[2]R12 (without and with the Davidson + Q correction for size-extensivity) and LMRACPF+[2]R12 methods. These tests examine bond dissociation energies (BDEs) for ethene, perfluoroethene, propene, and 2-butene. As has been demonstrated for other methods, the LMRCI+[2]R12/LMRCI+Q+[2]R12/LMRACPF+[2]R12 BDEs are as accurate as the conventional LMRCI/LMRACPF BDEs that are computed with the basis set one cardinal number higher. It is shown that LMRCI+[2]R12/LMRCI+Q+[2]R12/LMRACPF+[2]R12 BDEs computed with the June calendar basis sets preserve the accuracy of the corresponding BDEs computed with the conventional aug-cc-pVXZ basis sets (where X = D, T, Q).

Original languageEnglish (US)
Pages (from-to)3176-3184
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume12
Issue number7
DOIs
StatePublished - Jul 12 2016

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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