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The DQ and DQΦ electronic structure diabatization methods: Validation for general applications

Electronic Structure - Methods

Publication Details

  • Authors: C. E. Hoyer, K. Parker, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 237
  • Year: 2016
  • Journal: J. Chem. Phys.

Full Citation

C. E. Hoyer, K. Parker, L. Gagliardi, and D. G. Truhlar, The DQ and DQΦ electronic structure diabatization methods: Validation for general applications, J. Chem. Phys., 2016, 144, 194101. DOI: 10.1063/1.4948728