most citedAnalytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory

8 citations · 8 across the 1 of their papers we have counts for

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physics.chem-ph2024★ 8 cited

Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory

Matthew R. Hennefarth, Matthew R. Hermes, Donald G. Truhlar +1

Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings as well as the inherently multiconfigurational c…