Configuration Interaction Singles with Spin-Orbit Coupling: Constructing Spin-Adiabatic States and Their Analytical Nuclear Gradients

Abstract

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.

23 pages, 2 figures