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Parallel calculation of coupled cluster singles and doubles wave functions using array files

Publication ,  Journal Article
Janowski, T; Ford, AR; Pulay, P
Published in: Journal of Chemical Theory and Computation
July 1, 2007

A new parallel implementation of the Coupled Cluster Singles and Doubles (CCSD) and related wave functions (e.g Quadratic Configuration Interaction, QCI, and Coupled Electron Pair, CEPA) is described, based on the Array Files middleware. The program can handle large basis sets, even without utilizing symmetry, on modest distributed memory workstation clusters. High computational efficiency is achieved by formulating all major operations in terms of matrix multiplications. Timings are provided for systems with 50-228 valence electrons and up to 1144 basis functions, with little or no symmetry. Our largest calculation (QCISD/aug-cc-pVQZ for the parallel displaced benzene dimer) uses 1512 basis functions. Calculations on the benzene dimer show that the usual procedure of estimating the effect of basis set enlargement from second-order Møller-Plesset (MP2) calculations is less reliable than previously assumed. Replacing the weak pair amplitudes in CCSD/QCISD calculations by MP2 amplitudes affects the calculated energy only slightly. © 2007 American Chemical Society.

Duke Scholars

Published In

Journal of Chemical Theory and Computation

DOI

ISSN

1549-9618

Publication Date

July 1, 2007

Volume

3

Issue

4

Start / End Page

1368 / 1377

Related Subject Headings

  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0803 Computer Software
  • 0601 Biochemistry and Cell Biology
  • 0307 Theoretical and Computational Chemistry
 

Citation

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Janowski, T., Ford, A. R., & Pulay, P. (2007). Parallel calculation of coupled cluster singles and doubles wave functions using array files. Journal of Chemical Theory and Computation, 3(4), 1368–1377. https://doi.org/10.1021/ct700048u
Janowski, T., A. R. Ford, and P. Pulay. “Parallel calculation of coupled cluster singles and doubles wave functions using array files.” Journal of Chemical Theory and Computation 3, no. 4 (July 1, 2007): 1368–77. https://doi.org/10.1021/ct700048u.
Janowski T, Ford AR, Pulay P. Parallel calculation of coupled cluster singles and doubles wave functions using array files. Journal of Chemical Theory and Computation. 2007 Jul 1;3(4):1368–77.
Janowski, T., et al. “Parallel calculation of coupled cluster singles and doubles wave functions using array files.” Journal of Chemical Theory and Computation, vol. 3, no. 4, July 2007, pp. 1368–77. Scopus, doi:10.1021/ct700048u.
Janowski T, Ford AR, Pulay P. Parallel calculation of coupled cluster singles and doubles wave functions using array files. Journal of Chemical Theory and Computation. 2007 Jul 1;3(4):1368–1377.
Journal cover image

Published In

Journal of Chemical Theory and Computation

DOI

ISSN

1549-9618

Publication Date

July 1, 2007

Volume

3

Issue

4

Start / End Page

1368 / 1377

Related Subject Headings

  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0803 Computer Software
  • 0601 Biochemistry and Cell Biology
  • 0307 Theoretical and Computational Chemistry