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Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes

Electronic Structure - Methods

Publication Details

  • Authors: P. Sharma, V. Bernales, S. Knecht, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 320
  • Year: 2019
  • Journal: Chem. Sci.

Full Citation

P. Sharma, V. Bernales, S. Knecht, D. G. Truhlar, and L. Gagliardi, Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes, Chem. Sci., 2019, 10, 1716–1723. DOI: 10.1039/C8SC03569E