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Enabling Multireference Calculations on Multimetallic Systems with Graphic Processing Units

Electronic Structure - Methods

Publication Details

  • Authors: V. Agarawal, R. Khurana, C. Liu, M. R. Hermes, C. Knight, and L. Gagliardi
  • Publication Number: 502
  • Year: 2025
  • Journal: J. Chem. Theory Comput.
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Full Citation

V. Agarawal, R. Khurana, C. Liu, M. R. Hermes, C. Knight, and L. Gagliardi, Enabling Multireference Calculations on Multimetallic Systems with Graphic Processing Units, J. Chem. Theory Comput., 2025, 21, 7378–7393. DOI: 10.1021/acs.jctc.5c00648