Semiempirical ecouplings without ZINDO

[Alexey Odinokov]

Hello everyone,

I am interested in fast calculation of electronic couplings. ZINDO MOO approach seems to be ideal for me, but it does not include parameters for some elements. What is the best way to overcome this obstacle:

1) Can I use the same approach with some other semiempirical method like PM6?

2) Is it easy enough to implement? Do I need to modify the source code?

3) May be it is easier just to fall back to direct calculation of the dimer? It should still be fast enough if I use semiempirics.

Thanks,

Alexey 

[Denis Andrienko]

Dear Alexey,

I would advise dimer calculations and

projection. Have a look at the "coupling" calculator of ctp_tools.

It is based on GAUSSIAN but can also be adapted to other packages.

Best,

Denis

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