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

[Bálint Aradi]

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,

Bálint

-- 
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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