[DFTB-Plus-User] Excited State with On site Corrections

gonzalo diaz miron gonzalodm20 at gmail.com
Wed Mar 9 00:53:31 CET 2022


Dear all,
I am trying to run excited states dynamics using On site Corrections due
that in my system there is a Hydrogen bond, but the problem is that forces
with On site corrections does not work in excited states calculations.
There are other keywords to improve the Hbond in excited states, I am
trying using LC-TDDFTB but in my system there is a Sulfur atom and there
are no Slater-Koster parameters for this atom (I'm using ob2 parameters).
Do you have any ideas or comments about how to fix this problem?.

Thank you so much for your help!. Best

Gonzalo.
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