[DFTB-Plus-User] Electronic Coupling

[Alam, Bushra]

Hello,

I am a fairly new user of DFTB+ and was going through some of the "recipes"/tutorials from github. I had 2 questions:

  1.
The sample input files for excited state (linear response) calculations do not use DFTB3, but can we do that? I want to do use the 3ob-3-1 parameter sets whereas for these calculations I have to use mio-1-1.
  2.
Can one calculate eletronic couplings with DFTB+? For example LUMO-LUMO couplings between 2 molecules? I am interested in studying charge-transfer.

Thank you,
Bushra Alam, Ph.D.
Postdoctoral Fellow | Fang Liu Lab
Dept. of Chemistry | Emory University
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