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Removing the deadwood from DFT/MRCI wave functions: the p-DFT/MRCI method

From National Research Council Canada

DOIResolve DOI: https://doi.org/10.1021/acs.jctc.1c00959
AuthorSearch for: 1ORCID identifier: https://orcid.org/0000-0001-8134-1883; Search for: 1
Affiliation
  1. National Research Council of Canada. Security and Disruptive Technologies
FormatText, Article
Subjectwave function; energy; chemical calculations; central nervous system; Hamiltonians
Abstract
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a powerful tool for the calculation of excited electronic states of large molecules. There exists, however, a large amount of superfluous configurations in a typical DFT/MRCI wave function. We show that this deadwood may be effectively removed using a simple configuration pruning algorithm based on second-order Epstein–Nesbet perturbation theory. The resulting method, which we denote p-DFT/MRCI, is shown to result in orders of magnitude saving in computational timings, while retaining the accuracy of the original DFT/MRCI method.
Publication date
PublisherAmerican Chemical Society
In
  • Journal of Chemical Theory and Computation 17, no. 12 (3 December 2021): 7657–7665.
LanguageEnglish
Peer reviewedYes
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Record identifier4fe1babe-cdc9-4ae6-b42b-f68703a0c28e
Record created2022-02-18
Record modified2022-03-07
Date modified: