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Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method

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posted on 06.03.2018, 11:35 by Sebastian Mai, Felix PlasserFelix Plasser, Mathias Pabst, Frank Neese, Andreas Kohn, Leticia Gonzalez
© 2017 Author(s). We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics simulations in the framework of the SHARC (surface hopping including arbitrary couplings) dynamics method. The implementation is intended to enable computationally efficient, reliable, and easy-to-use nonadiabatic dynamics simulations of intersystem crossing in organic molecules. The methodology is evaluated for the 2-thiouracil molecule. It is shown that ADC(2) yields reliable excited-state energies, wave functions, and spin-orbit coupling terms for this molecule. Dynamics simulations are compared to previously reported results using high-level multi-state complete active space perturbation theory, showing favorable agreement.

Funding

S.M., F.P., and L.G. thank the Austrian Science Fund (FWF) for funding through Project No. P25827.

History

School

  • Science

Department

  • Chemistry

Published in

Journal of Chemical Physics

Volume

147

Issue

18

Citation

MAI, S. ...et al., 2017. Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method. Journal of Chemical Physics, 147: 184109.

Publisher

AIP

Version

VoR (Version of Record)

Acceptance date

20/10/2017

Publication date

2017

Notes

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in MAI, S. ...et al., 2017. Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method. Journal of Chemical Physics, 147: 184109 and may be found at https://doi.org/10.1063/1.4999687.

ISSN

0021-9606

Language

en

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