An efficient implementation of semiempirical quantum-chemical 
orthogonalization-corrected methods for excited-state dynamics

Liu, Jie; Thiel, Walter

doi:10.1063/1.5022466

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An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics

MPG-Autoren

Liu, Jie
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Thiel, Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Zitation

Liu, J., & Thiel, W. (2018). An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics. The Journal of Chemical Physics, 148(15): 154103. doi:10.1063/1.5022466.

Zitierlink: https://hdl.handle.net/21.11116/0000-0001-6943-E

Zusammenfassung

We present an efficient implementation of configuration interaction with single excitations (CIS) for semiempirical orthogonalization-corrected OMx methods and standard modified neglect of diatomic overlap (MNDO)-type methods for the computation of vertical excitation energies as well as analytical gradients and nonadiabatic couplings. This CIS implementation is combined with Tully’s fewest switches algorithm to enable surface hopping simulations of excited-state nonadiabatic dynamics. We introduce an accurate and efficient expression for the semiempirical evaluation of nonadiabatic couplings, which offers a significant speedup for medium-size molecules and is suitable for use in long nonadiabatic dynamics runs. As a pilot application, the semiempirical CIS implementation is employed to investigate ultrafast energy transfer processes in a phenylene ethynylene dendrimer model.