[DFTB-Plus-User] How to draw MOs from the xTB Hamiltonian calculations?

[DH HAN]

Dear DFTB+ users and developers,

I'm trying to draw orbitals from a single-point periodic xTB calculation
(GFN1-xTB). I thought that I could use Waveplot, but I noticed that I
needed to provide with the STO coefficients.

My system has B, C and N atoms, and I found out that there are Slater
exponents in the SI of the xTB paper (
https://doi.org/10.1021/acs.jctc.7b00118).

Does the xTB implementation in DFTB+ employ the same STO parameterization
from the paper? Then I guess I could make a hsd file for Waveplot.

Also, are there any other ways to get orbitals?

Thank you.

Regards,

Daeho Han

MS-Ph.D student
Department of Chemistry
Ulsan National Institute of Science and Technology (UNIST)
108-805, Ulsan, S. Korea 44919
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