[AMBER] Fwd: Re: [q4md-fft] URGENT:Orbital Hessian Not Positive Definite

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Thu, 10 Jul 2014 11:57:12 +0200


I forward the answer to the amber mailing list...

regards, Francois

----- Forwarded message from fyd.q4md-forcefieldtools.org -----
     Date: Wed, 09 Jul 2014 17:55:09 +0200
     From: FyD <fyd.q4md-forcefieldtools.org>
Reply-To: q4md-fft.q4md-forcefieldtools.org, FyD
  Subject: Re: [q4md-fft] URGENT:Orbital Hessian Not Positive Definite
       To: q4md-fft.q4md-forcefieldtools.org, Malachi Phillips

Hi Malachi,

> 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
> 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.

Did you ran the test cases in gamess?
   i.e. by using the runall script?

better checking manually if GAMESS works without R.E.D. first...

then you could try removing 'HESS=CALC IHREP=10' from the JOB1 gamess
input in the R.E.D. source code...

regards, Francois

----- End forwarded message -----

AMBER mailing list
Received on Thu Jul 10 2014 - 03:00:04 PDT
Custom Search