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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…
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…
An Efficient Algorithm for Constrained CASSCF(1,2) and CASSCF(3,2) Simulations as Relevant to Electron and Hole Transfer Problems
Tian Qiu, Joseph E. Subotnik
We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer…
A Simple One-Electron Expression for Electron Rotational Factors
Tian Qiu, Mansi Bhati, Zhen Tao +4
Within the context of FSSH dynamics, one often wishes to remove the angular component of the derivative coupling between states and . In a set of p…