For future use in modeling photoexcited dynamics and intersystem crossing, we calculate spin-adiabatic states and their analytical nuclear gradients within CIS the- ory. These energies and forces should be immediately useful for surface hopping dynamics, which are natural within an adiabatic framework. The resulting code has been implemented within the Q-Chem software and preliminary results suggest that the additional cost of including SOC within the singles-singles block is not large.
@article{arxiv.1806.07835,
title = {Configuration Interaction Singles with Spin-Orbit Coupling: Constructing Spin-Adiabatic States and Their Analytical Nuclear Gradients},
author = {Nicole Bellonzi and Gregory Medders and Evgeny Epifanovsky and Joseph E. Subotnik},
journal= {arXiv preprint arXiv:1806.07835},
year = {2019}
}