berry curvature 1born-oppenheimer approximation 1coriolis and centrifugal forces 1non-adiabatic dynamics 1phase space electronic structure 1
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physics.comp-ph2025
Fast Methods For Multisite Charge Transfer Processes II: Analytic Nuclear Gradients and Nonadiabatic Dynamics For cCASSCF(1,M) and cCASSCF(2M-1,M) Wavefunctions
Tian Qiu, Joseph E. Subotnik
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to mode…
physics.comp-ph2025
Fast Methods For Multisite Charge Transfer Processes I: Constrained, State Averaged CASSCF(1,M) and CASSCF(2M-1,M) Simulations
Tian Qiu, Joseph E. Subotnik
We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between molecular fragments (where can be larger than 2). Wi…