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Systematic design of active spaces for multi-reference calculations of singlet-triplet gaps of organic diradicals,

Samuel J Stoneburner1, Jun Shen2, Adeayo O Ajala2

  • 1Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431, USA.

The Journal of Chemical Physics
|November 4, 2017
PubMed

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