We present the SHARC/COBRAMM approach to enable easy and efficient excited-state dynamics simulations at different levels of electronic structure theory in the presence of complex environments using a quantum mechanics/molecular mechanics (QM/MM) setup. SHARC is a trajectory surface-hoping method that can incorporate the simultaneous effects of nonadiabatic and spin-orbit couplings in the excited-state dynamics of molecular systems. COBRAMM allows ground- and excited-state QM/MM calculations using a subtractive scheme, with electrostatic embedding and a hydrogen link-atom approach. The combination of both free and open-source program packages provides a modular and extensive framework to model nonadiabatic processes after light irradiation from the atomistic scale to the nano-scale. As an example, the relaxation of acrolein from S1 to T1 in solution is provided.

QM/MM Nonadiabatic Dynamics: The SHARC/COBRAMM Approach / Avagliano D.; Bonfanti M.; Garavelli M.; Gonzalez L.. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - STAMPA. - 17:8(2021), pp. 4639-4647. [10.1021/acs.jctc.1c00318]

QM/MM Nonadiabatic Dynamics: The SHARC/COBRAMM Approach

Avagliano D.;Bonfanti M.;Garavelli M.;
2021

Abstract

We present the SHARC/COBRAMM approach to enable easy and efficient excited-state dynamics simulations at different levels of electronic structure theory in the presence of complex environments using a quantum mechanics/molecular mechanics (QM/MM) setup. SHARC is a trajectory surface-hoping method that can incorporate the simultaneous effects of nonadiabatic and spin-orbit couplings in the excited-state dynamics of molecular systems. COBRAMM allows ground- and excited-state QM/MM calculations using a subtractive scheme, with electrostatic embedding and a hydrogen link-atom approach. The combination of both free and open-source program packages provides a modular and extensive framework to model nonadiabatic processes after light irradiation from the atomistic scale to the nano-scale. As an example, the relaxation of acrolein from S1 to T1 in solution is provided.
2021
QM/MM Nonadiabatic Dynamics: The SHARC/COBRAMM Approach / Avagliano D.; Bonfanti M.; Garavelli M.; Gonzalez L.. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - STAMPA. - 17:8(2021), pp. 4639-4647. [10.1021/acs.jctc.1c00318]
Avagliano D.; Bonfanti M.; Garavelli M.; Gonzalez L.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/845935
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