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

[DH HAN]

Dear all,

I'm sending this question about drawing MOs when using the xTB method again.

Does anybody know how to draw orbitals (get their cube files) when using
the xTB method in periodic condition?
I'd appreciate it if you could let me know whether the cube files are
available or not with the current version of DFTB+.

Thank you.

Daeho Han

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


---------- Forwarded message ---------
From: DH HAN <dhhan4869 at gmail.com>
Date: Tue, Sep 20, 2022 at 8:48 PM
Subject: How to draw MOs from the xTB Hamiltonian calculations?
To: <dftb-plus-user at mailman.zfn.uni-bremen.de>


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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