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

[PERSSON Martin]

Dear All,

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.

Will the 3ob dependant libraries be updated on dftb.org too, or was the sign convention change a mistake?

Best Regards,

Martin PERSSON

SW Dev MS Info 1




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