2 papers
physics.chem-ph2023
Generalization of one-center non orthogonal configuration interaction singles to open shell singlet reference states: Theory and application to valence-core pump-probe states in acetylacetone
Juan E. Arias-Martinez, Hamlin Wu, Martin Head-Gordon
We formulate a one-center non-orthogonal configuration interaction singles (1C-NOCIS) theory for the computation of core excited states of an initial singlet state with two unpaire…
physics.chem-ph2023
Fantastical Excited State Optimized Structures and Where to Find Them
Justin J. Talbot, Juan E. Arias-Martinez, Stephen J. Cotton +1
The quantum chemistry community has developed analytic forces for approximate electronic excited states to enable walking on excited state potential energy surfaces (PES). One can…