[DFTB-Plus-User] Problem with new 3ob-3-1 library

Bálint Aradi aradi at uni-bremen.de
Fri Apr 21 16:01:11 CEST 2017

Hey Martin,
> I downloaded the new 3ob-3-1 library and am currently validating it.
> When I try to use 3ob_freq on an ethane molecule it now falls over in
> the eigenvalue solver.
> From a visual inspection of the skf libraries it appears we have a sign
> change for one of the C orbitals.
> This makes the 3ob and 3ob_freq libraries incompatible.

This has been cured now, all 3ob:* libraries should be 3ob-3-1
compatible now.

Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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