Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 150, Issue 1, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.5045484
Keywords
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Funding
- National Science Foundation [CHE-1764365]
- National Science Foundation Graduate Research Fellowship Program [DGE-1321851]
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For future use in modeling photoexcited dynamics and intersystem crossing, we calculate spin-adiabatic states and their analytical nuclear gradients within configuration interaction singles theory. 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 spin-orbit coupling within the singles-singles block is not large. Published under license by AIP Publishing.
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