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Analytic gradients for state-averaged multiconfiguration pair-density functional theory

Electronic Structure - Methods

Publication Details

  • Authors: T. R. Scott, M. R. Hermes, A. M. Sand, M. S. Oakley, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 370
  • Year: 2020
  • Journal: J. Chem. Phys.

Full Citation

T. R. Scott, M. R. Hermes, A. M. Sand, M. S. Oakley, D. G. Truhlar, and L. Gagliardi, Analytic gradients for state-averaged multiconfiguration pair-density functional theory, J. Chem. Phys., 2020, 153, 014106. DOI: 10.1063/5.0007040