TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings
نویسندگان
چکیده
منابع مشابه
Accurate first-derivative nonadiabatic couplings for the H3 system
A conical intersection exists between the ground ~1 2 A8) and the first-excited ~2 A8) electronic potential energy surfaces ~PESs! of the H3 system for C3v geometries. This intersection induces a geometric phase effect, an important factor in accurate quantum mechanical reactive scattering calculations, which at low energies can be performed using the ground PES only, together with appropriate ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2020
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5126440