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MC-PDFT can calculate singlet–triplet splittings of organic diradicals

Electronic Structure - Modeling Properties

Publication Details

  • Authors: S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 287
  • Year: 2018
  • Journal: J. Chem. Phys.
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Full Citation

S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi, MC-PDFT can calculate singlet–triplet splittings of organic diradicals, J. Chem. Phys., 2018, 148, 064108. DOI: 10.1063/1.5017132