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Jeppe Olsen

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

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DOI

  • Konstantinos D. Vogiatzis, Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, United States
  • Dongxia Ma, Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, United States
  • Jeppe Olsen
  • Laura Gagliardi, Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, United States
  • Wibe de Jong, Lawrence Berkeley National Laboratory, Berkeley, California, United States
A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space (GAS) approach is used to partition large configuration interaction (CI) vectors and generate a sufficient number of batches that can be distributed to the available nodes. Massively parallel CI calculations with large active spaces can be treated. The performance of the new parallel MCSCF implementation is presented for the chromium trimer and for an active space of 20 electrons in 20 orbitals. Unprecedented CI calculations with an active space of 22 electrons in 22 orbitals for the pentacene systems were performed and a single CI iteration calculation with an active space of 24 electrons in 24 orbitals for the chromium tetramer was possible. The chromium tetramer corresponds to a CI expansion of one trillion SDs (914 058 513 424) and is largest conventional CI calculation attempted up to date.
Original languageEnglish
JournalThe Journal of Chemical Physics
Volume147
Issue18
Pages (from-to)184111, 1-13
Number of pages13
ISSN0021-9606
DOIs
Publication statusPublished - 2017

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