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

DH HAN dhhan4869 at gmail.com
Tue Nov 1 07:33:22 CET 2022


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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