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Volumn 4, Issue 1, 2008, Pages 64-74

Parallel calculation of CCSD and CCSD(T) analytic first and second derivatives

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EID: 38749090128     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct700152c     Document Type: Article
Times cited : (270)

References (76)
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    • Stanton, J. F.; Gauss, J.; Watts, J. D.; Szalay, P. G.; Bartlett, R. J.; with contributions from: Auer, A. A.; Bernholdt, D.; Christiansen, O.; Harding, M. E.; Heckert, M.; Heun, O.; Huber, C.; Jonsson, D.; Jusélius, J.; Lauderdale, W. J.; Metzroth, T.; Michauk, C.; Price, D. R.; Ruud, K.; Schiffmann, F.; Tajti, A.; Varner, M. E.; Vázquez, J. including the following integral packages: MOLECULE (J. Almlöf and P. R. Taylor), PROPS (P. R. Taylor), and ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen). Aces II Mainz-Austin-Budapest version; 2007. See http://www.aces2.de (accessed August 2007).
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    • In statements of scaling behavior occ stands for number of occupied orbitals, and vrt stands for the number of virtual orbitals. For methods from the coupled cluster hierarchy only the scaling for the time-determining step is given as an estimate for the overall scaling, assuming that the number of virtual orbitals is larger than the number of occupied orbitals.
    • In statements of scaling behavior "occ" stands for number of occupied orbitals, and "vrt" stands for the number of virtual orbitals. For methods from the coupled cluster hierarchy only the scaling for the time-determining step is given as an estimate for the overall scaling, assuming that the number of virtual orbitals is larger than the number of occupied orbitals.
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    • It should be noted that the size required for storage of the two-electron integrals is of the order of more than 500 GB for a comparable example
    • It should be noted that the size required for storage of the two-electron integrals is of the order of more than 500 GB for a comparable example.
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    • abc arises as a disconnected term in the fifth-order energy correction of the perturbative triples correction.
    • abc arises as a disconnected term in the fifth-order energy correction of the perturbative triples correction.
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    • CC=1.3911 Å), which was taken from ref 76.
    • CC=1.3911 Å), which was taken from ref 76.
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    • Due to machine load and other influences the timings can be assumed to be accurate to a few seconds walltime
    • Due to machine load and other influences the timings can be assumed to be accurate to a few seconds walltime.
  • 43
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    • In practice the factorization of the CC equations leads to additional terms that are included in this contraction
    • In practice the factorization of the CC equations leads to additional terms that are included in this contraction.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.