activity
20232026
most citedA phase-space view of vibrational energies without the Born-Oppenheimer framework

2 citations · 9 across the 30 of their papers we have counts for

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Showing 2025 · physics.comp-phShow all

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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…