Is there any computational tool for electron transfer simulation?

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Masoud Bezi Javan

some open source code may help you to find the electronic transport properties of materials;

1) "Transiesta" code which is a part of "SIESTA" code and work base on the NEGF formalism and pesudopotential DFT algorithm.

2) OpenMx code developed by T. Ozaki and work similar to the SIESTA.

it is free to use and downloadable at http://www.openmx-square.org/download.html

Balasaheb J. Nagare

In addition to above,

Recently , non-equilibrium Green's Function has been implemented in Density Functional Tight Binding method.

Shobeir K. S. Mazinani

SIESTA is used for electron transport and not transfer. For electron transfer you can use QCHEM or NWCHEM.