FB-ECDA is a decomposition analysis tool for electronic coupling term in charge transfer process of organic semiconductors. Please cite our work if you find this tool is useful (the work is to be submitted soon).The current version supports computations of fragment-fragment electronic coupling between two molecules of the same kind. It also supports computations of electronic coupling of arbitrary MO by specifying its index. If one is interested in hole (electron) transfer, please specify the index of the HOMO (LUMO) in Gaussian log file.
To compute the fragment-fragment electronic coupling, one needs to first perform single-point computations for the dimer and two monomers in the dimer (the coordinate should be the same, do not rotate the molecules). The Gaussian input setting can be found in example.tar.gz.
The usage can be found by executing the python file FB-ECDA.py with -h:
python FB-ECDA.py -h
In the example file, one can find the Gaussian input (.com) that is recommended for performing FB-ECDA. In addition, you can find the input necessary for performing FB-ECDA computation:
| Input files | Explanation |
|---|---|
| 13.log | Gaussiagn log file. The overlap matrix and Fock matrix of molecule 1. |
| 169.log | Gaussiagn log file. The overlap matrix and Fock matrix of molecule 2. |
| 13-169.log | Gaussiagn log file. The overlap matrix and Fock matrix of molecule 1+2. |
| 13.pun | Gaussian punch file. Coefficient and eigenvalue of each MO of molecule 1. |
| 169.pun | Gaussian punch file. Coefficient and eigenvalue of each MO of molecule 2. |
| 13-169.pun | Gaussian punach file. Coefficient and eigenvalue of each MO of molecule 1+2. |
| AO.txt | User specified Input. Number of atomic orbitals of each element for the chosen basis set. |
| frag.txt | User specified Input. Definition of fragments by specifying the index of atoms as specified in the Gaussian monomer input files. |
With these input files, we can perform FB-ECDA following a straightforward manner:
python FB-ECDA.py 13.log 169.log 13-169.log 13.pun 169.pun 13-169.pun 152 AO.txt frag.txt
where 152 is the index of HOMO for the molecule in the input file
The output shows each fragment-fragment electronic coupling term (V_frag1-frag2) and the total electronic coupling (V_tot) in eV:
V_core-core: 0.00043440836750638194
V_core-arm: -0.0001615526719718881
V_arm-core: 0.0006802747262879584
V_arm-arm: -0.004705632444962128
V_tot: -0.003752502023139676
To be submitted soon
For bug reports/suggestions/complaints please raise an issue on GitHub.
Or contact us directly: imagine7801@gmail.com