Shared-memory parallelization of a local correlation multi-reference CI program

Johannes M. Dieterich, David B. Krisiloff, Alexander Gaenko, Florian Libisch, Theresa L. Windus, Mark S. Gordon, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


We present a shared-memory parallelization of our open-source, local correlation multi-reference framework, TigerCI. Benchmarks of the total parallel speedup show a reasonable scaling for typical modern computing system setups. The efficient use of available computing resources will extend simulations on this high level of theory into a new size regime. We demonstrate our framework using local-correlation multireference computations of alkyl-substituted dioxirane and solvated methyl nitrene as examples.

Original languageEnglish (US)
Pages (from-to)3175-3188
Number of pages14
JournalComputer Physics Communications
Issue number12
StatePublished - Dec 1 2014

All Science Journal Classification (ASJC) codes

  • Hardware and Architecture
  • General Physics and Astronomy


  • Dioxirane
  • Local correlation
  • Multi reference
  • Multi-reference configuration interaction
  • Parallelization
  • Shared memory


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