| 8:41:24 AM PDT - Thu, Jul 11th 2019 |
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I'm new to the program and got interested by the this post which reads like the Marcus parameters of $H_{ab}$ (or alternatively, $|H_{ab}|$) about the electronic coupling between crystallographic sites, and $\lambda$, the reorganization energy relating how costly it is to accommodate a new charge in the charge carrier is, may be estimated.
The old original post is about 7 years old; and a related entry in the manual about this is a bit short for a beginner to follow through from A (molecules model data in .xzy) to Z (resulting $|H_{ab}|$ and $\lambda$). So the question is:
Did someone invest the effort to document, step-by-step, how such a computation is performed?
Publications about this topic in journals mention their techniques deployed with keywords easily understood by those "already working in the field" which are not (this well) to decipher by an observer. "All couplings were computed with the popular fragment molecular orbital approach (FO-DFT) in the $H^{2n?1} @D^{+} A$ variant." is such an example.
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