CCL:G: Error in Gaussian 09 optimization
- From: "Fco. Javier Modrego"
<modrego+/-unizar.es>
- Subject: CCL:G: Error in Gaussian 09 optimization
- Date: Wed, 3 Sep 2014 11:51:06 +0200
Sent to CCL by: "Fco. Javier Modrego" [modrego*o*unizar.es]
El 28/08/2014, a las 11:06, Ahmad Ziaee ahmad.ziaee(~)ul.ie escribió:
It seems you have some linear bends around the 3-5-6 angle. You can try several
options:
You can kill all the dihedrals related to the 3-6-5 angle or make an explicit
definition of the linear bends involved.
A simpler option is to restart the optimization at point it has stopped reading
the current geometry and forcing Gaussian to rebuild the set of red. internals
using
geom=(checkpoint,newdefinition)
I hope this can help
F.J. Modrego
>
> Sent to CCL by: "Ahmad Ziaee" [ahmad.ziaee*_*ul.ie]
> Hi all,
> I want to do the below optimization process:
....
> Berny optimization.
> Using GEDIIS/GDIIS optimizer.
> Bend failed for angle 3 - 6 - 5
> Tors failed for dihedral 7 - 3 - 6 - 5
> Tors failed for dihedral 4 - 5 - 6 - 3
> Tors failed for dihedral 21 - 5 - 6 - 3
> FormBX had a problem.
> Error termination via Lnk1e in /ichec/packages/gaussian/09d01/l103.exe at
> Wed Aug 27 23:51:19 2014.
> Job cpu time: 5 days 21 hours 58 minutes 55.8 seconds.
>
Dr. F.J. Modrego
Department of Inorganic Chemistry
Facultad de Ciencias
University of Zaragoza
50009 ZARAGOZA
SPAIN
Tel <34>-976-762288
Fax <34>-976-761187
E-mail: modrego]_[unizar.es