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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.
Scott, Thais R; Oakley, Meagan S; Hermes, Matthew R; Sand, Andrew M; Lindh, Roland; Truhlar, Donald G; Gagliardi, Laura.
Affiliation
  • Scott TR; Pritzker School of Molecular Engineering and Department of Chemistry, University of Chicago, Chicago, Illinois 60637, USA.
  • Oakley MS; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA.
  • Hermes MR; Pritzker School of Molecular Engineering and Department of Chemistry, University of Chicago, Chicago, Illinois 60637, USA.
  • Sand AM; Department of Chemistry and Biochemistry, Butler University, Indianapolis, Indiana 46208, USA.
  • Lindh R; Department of Chemistry-BMC, Organic Chemistry, Uppsala University, SE-75123 Uppsala, Sweden.
  • Truhlar DG; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA.
  • Gagliardi L; Pritzker School of Molecular Engineering and Department of Chemistry, University of Chicago, Chicago, Illinois 60637, USA.
J Chem Phys ; 154(7): 074108, 2021 Feb 21.
Article in En | MEDLINE | ID: mdl-33607874
Density fitting reduces the computational cost of both energy and gradient calculations by avoiding the computation and manipulation of four-index electron repulsion integrals. With this algorithm, one can efficiently optimize the geometries of large systems with an accurate multireference treatment. Here, we present the derivation of multiconfiguration pair-density functional theory for energies and analytic gradients with density fitting. Six systems are studied, and the results are compared to those obtained with no approximation to the electron repulsion integrals and to the results obtained by complete active space second-order perturbation theory. With the new approach, there is an increase in the speed of computation with a negligible loss in accuracy. Smaller grid sizes have also been used to reduce the computational cost of multiconfiguration pair-density functional theory with little effect on the optimized geometries and gradient values.

Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Chem Phys Year: 2021 Document type: Article Affiliation country: United States Country of publication: United States

Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Chem Phys Year: 2021 Document type: Article Affiliation country: United States Country of publication: United States