[DFTB-Plus-User] About OB2 parameters and onsite constants

[(대학원생) 이인성 (화학과)]

Dear DFTB+ developers,

I have been working on excited state calculations, and have two questions about DFTB parameters.

1. I compared the results obtained from the mio and ob2 sets, and found one difference from skf files.

In mio parameter sets (C-H.skf), the values for interaction (sp\sigma of H0 and S) between p orbital of C atom and s orbital of H atom exist.
While those values in ob2 parameter sets (C-H.skf) does not exist, which indicate that all values are zero at all distances.

Is this correct result? Or Do this have some errors?
I am not sure, but the molecular orbitals obtained from both sets show different phase of H atom.

2. Is there onsite constants computed from range-separated functional?
In DFTB+ manual (20.2 ver), the values obtained from PBE functional only exist, thus I want to know the constants with range-separated functional if exists.

Could you give me some advices?

Thank you in advance and best regards,
In Seong Lee.
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