[AMBER] Orbital Hessian Not Positive Definite Error

From: Malachi Phillips <mphillipscompositions.gmail.com>
Date: Tue, 8 Jul 2014 16:49:17 -0500

Hey all,

We are trying to run optimization on the example ethanol found in the HowTo folder in RED. However, any time we attempt to run this it crashes out with an error code complaining of “THE ORBITAL HESSIAN IS NOT POSITIVE DEFINITE.”

We are at a loss of what to do, as we have already fiddled around with the SCFTYP, etc. We even went so far as to construct an already minimized ethanol, which still had the same issues.

Attached are all the log files associated with this issue. Please review and add any helpful comments, questions, etc.


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Received on Tue Jul 08 2014 - 15:00:03 PDT
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