[DFTB-Plus-User] Drawing MOs from the xTB method

[Bálint Aradi]

Dear Daeho Han,

no, unfortunately, you can not plot MOs with the xTB Hamiltonian 
currently. This is something we would like to offer at some point, but 
could not implement it yet.

Best regards,

Bálint


On 01.11.22 07:33, DH HAN wrote:
> Dear all,
> 
> I'm sending this question about drawing MOs when using the xTB method again.
> Sorry for duplicating the same question lots of times but I'm afraid 
> that there's something wrong in the process of the mailing list.
> 
> 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
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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