39 citations · 78 across the 13 of their papers we have counts for
3 papers · 2 filters
Distinguishing homolytic versus heterolytic bond dissociation of phenyl sulfonium cations with localized active space methods
Qiaohong Wang, Valay Agarawal, Matthew R. Hermes +4
Modeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction, as well as when electronic exci…
Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems
Valay Agarawal, Daniel King, Matthew R. Hermes +1
The localized active space self consistent field (LASSCF) method factorizes a complete active space (CAS) wave function into an antisymmetrized product of localized active space wa…
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…