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Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory

Electronic Structure - Methods Molecular Qubits and Magnets

Publication Details

  • Authors: D. Wu, C. Zhou, J. J. Bao, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 418
  • Year: 2022
  • Journal: J. Chem. Theory Comput.

Full Citation

D. Wu, C. Zhou, J. J. Bao, L. Gagliardi, and D. G. Truhlar, Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2022, 18, 2199–2207. DOI: 10.1021/acs.jctc.1c01115