Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches |
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| Authors: | Piotr Piecuch Stanis?aw A KucharskiKarol Kowalski Monika Musia? |
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| Affiliation: | a Department of Chemistry, Michigan State University, East Lansing, MI 48824, USA
b Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland |
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| Abstract: | The recently proposed renormalized (R) and completely renormalized (CR) coupled-cluster (CC) methods of the CCSDT] and CCSD(T) types have been implemented using recursively generated intermediates and fast matrix multiplication routines. The details of this implementation, including the complete set of equations that have been used in writing efficient computer codes, memory requirements, and typical CPU timings, are discussed. The R-CCSDT], R-CCSD(T), CR-CCSDT], and CR-CCSD(T) computer codes and similar codes for the standard CC methods, including the LCCD, CCD, CCSD, CCSDT], and CCSD(T) approaches, have been incorporated into the gamess package. Information about the main features of this new set of CC programs is provided. |
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| Keywords: | 02 70 -c 31 10 +z 31 15 Ar 31 15 Dv 31 25 -v 31 50 Bc |
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