I am looking the appropriate keyword and how to do that calculation in that software. Really, I do not understand that following what all that they mean.
what do neutral energy of optimized cationic/anionic structure and the cationic/anionic energy of optimized neutral structure mean?
Diego Cortés-Arriagada
In this article, you can find the way to compute hole and electron reorganization energies.
Best regards.
http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/c5cp05328e#!divAbstract
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