QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach

Avagliano, D; Bonfanti, M; Garavelli, M; Gonzalez, L

Gonzalez, L (corresponding author), Univ Vienna, Fac Chem, Inst Theoret Chem, A-1180 Vienna, Austria.; Garavelli, M (corresponding author), Univ Bologna, Dipartimento Chim Ind Toso Montanari, I-40136 Bologna, Italy.; Gonzalez, L (corresponding author), Univ Vienna, Vienna Res Platform Accelerating Photoreact Disco, A-1180 Vienna, Austria.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (8): 4639

Abstract

We present the SHARC/COBRAMM approach to enable easy and efficient excited-state dynamics simulations at different levels of electronic structure theo......

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