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Non-adiabatic derivative couplings from TDDFT calculations #96

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iinfant76 opened this issue Aug 21, 2018 · 0 comments
Open

Non-adiabatic derivative couplings from TDDFT calculations #96

iinfant76 opened this issue Aug 21, 2018 · 0 comments
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Computing at two consecutive time steps the non-adiabatic coupling vectors from excited states computed at the TDDFT level of theory. The calculation can follow the approach from :
J. Phys. Chem. Lett., 2015, 6 (21), pp 4200–4203
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