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Active Space Dependence in Multiconfiguration Pair-Density Functional Theory

Electronic Structure - Methods

Publication Details

  • Authors: P. Sharma, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 288
  • Year: 2018
  • Journal: J. Chem. Theory Comput.

Full Citation

P. Sharma, D. G. Truhlar, and L. Gagliardi, Active Space Dependence in Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2018, 14, 660–669. DOI: 10.1021/acs.jctc.7b01052