Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches
The recently proposed renormalized (R) and completely renormalized (CR) coupled-cluster (CC) methods of the CCSD[T] and CCSD(T) types have been implemented using recursively generated intermediates and fast matrix multiplication routines. The details of this implementation, including the complete se...
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Published in | Computer physics communications Vol. 149; no. 2; pp. 71 - 96 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
Amsterdam
Elsevier B.V
01.12.2002
Elsevier Science |
Subjects | |
Online Access | Get full text |
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Summary: | The recently proposed renormalized (R) and completely renormalized (CR) coupled-cluster (CC) methods of the CCSD[T] 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-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) computer codes and similar codes for the standard CC methods, including the LCCD, CCD, CCSD, CCSD[T], 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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ISSN: | 0010-4655 1879-2944 |
DOI: | 10.1016/S0010-4655(02)00598-2 |