[DFTB-Plus-User] Input file check

Brendan Smith bsmith24 at buffalo.edu
Mon Dec 7 21:19:49 CET 2020


Hi DFTB+ community,

I recently gained access to use dftb+ v 20.2 and I plan on doing excited
states calculations with range-separated hybrid functionals. I have made an
input file after looking at various examples in the test directory on
Github.

Can someone please check this input file for me and provide feedback? Does
one see any glaring mistakes? Also, I am modeling a graphene-flake, and I
wonder if it is advisable for me to do anything special w.r.t dispersion -
right now, I have just the UFF dispersion.

In this file, I just look to do the ground state optimization, but one can
see that I have the appropriate section for Excitedstate < Casida.

Thank you for your time,
Best,
Brendan Smith, SUNY Buffalo
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