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Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

Electronic Structure - Methods

Publication Details

  • Authors: T. R. Scott, M. S. Oakley, M. R. Hermes, A. M. Sand, R. Lindh, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 383
  • Year: 2021
  • Journal: J. Chem. Phys.
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Full Citation

T. R. Scott, M. S. Oakley, M. R. Hermes, A. M. Sand, R. Lindh, D. G. Truhlar, and L. Gagliardi, Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states, J. Chem. Phys., 2021, 154, 074108. DOI: 10.1063/5.0039258