Background / theory: The electron transfer in organic materials was formalized by the Marcus theory, introducing $|H_{ab}|$ to describe the how molecules (or more generally: sites) are coupled with each other, and reorganization energy $\lambda$, about how costly it is to to accommodate a charge after the carrier moved. Especially if the atomic coordinates of the material already are known, it is possible to access these parameters by quantum chemical calculations.
Background / software: NWChem seems to be one of the freely available programs allowing such an additional characterization. New to this program, I found both the standard entry in the manual (here), as well as a post in the user forum (here) by 2012, comparing the result to a literature reference in Phys Rev B 2007 as "work[ing] pretty well". It is possible for me to to replicate the computation filed there under "Sep 19th 2012", too.
The feeling: It seems dangerously simple to use this script for an other structure, just replacing the first / second / third block of coordinates by the $(x,y,z)$ extracted from X-ray diffraction analyses about molecule A, hoovering neighbor B, and the close couple / dimer (AB). Indeed, my first tests (again, as a beginner) failed; the program launched, yet eventually shut down -- likely because I do not know well enough how to proceed.
The question: Does one of you know about an additional tutorial, starting from accessible atom coordinates of molecular materials, concluding with the Marcus parameters of the electron hopping?
