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

Thais R. Scott, Meagan S. Oakley, Matthew R. Hermes, Andrew M. Sand, Roland Lindh, Donald G. Truhlar, Laura Gagliardi

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

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Physics & Astronomy

Chemical Compounds