Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches

• Published in: Computer physics communications Vol. 149; no. 2; pp. 71 - 96
• Main Authors: Piecuch, Piotr, Kucharski, Stanisław A., Kowalski, Karol, Musiał, Monika
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.12.2002; Elsevier Science
• Subjects: Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Coupled cluster theory; Electronic structure of atoms, molecules and their ions: theory; Electronic structure programs; Exact sciences and technology; Method of moments of coupled-cluster equations; Noniterative coupled-cluster approaches; Physics; Renormalized coupled-cluster methods; Statistical model calculations (including Thomas-Fermi and Thomas-Fermi-Dirac models); 31.25.-v; 02.70.-c; Noniterative coupled-cluster approaches; Method of moments of coupled-cluster equations; 31.50.Bc; 31.10.+z; 31.15.Dv; 31.15.Ar; Coupled-cluster theory; Renormalized coupled-cluster methods; Electronic structure programs; Computation time; Electronic structure; Renormalization; Coupled cluster method; Moments method; Calculation methods
• ISSN: 0010-4655; 1879-2944
• DOI: 10.1016/S0010-4655(02)00598-2

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.