CCL: Convergence failure
- From: Mozhdeh Mohammadpour
<mozhdehmohammadpour###gmail.com>
- Subject: CCL: Convergence failure
- Date: Wed, 3 Sep 2014 17:34:26 +0430
Sent to CCL by: Mozhdeh Mohammadpour [mozhdehmohammadpour^_^gmail.com]
lots of work you can do to overcome this problem,
1-Try computing a Hessian from a less expensive method (MM,or HF), and
reading that Hessian in for the optimization with your desire method.
2- or in this input you can use SCF=QC
3- using UltraFineGrid
4-if your stucture is openshell, you would choose the nearest
optimized closed shell structure
bests
On 9/3/14, Arash Edrisi arashedr(0)student.uef.fi
<owner-chemistry__ccl.net> wrote:
>
> Sent to CCL by: "Arash Edrisi" [arashedr()student.uef.fi]
> To whom it may concern,
>
> I am working with organometallic complexes and I want to optimize the
> structure. But I have a major problem with the optimization of the
> structures.
> I used the keywords below to launch my calculations;
>
> #p opt=(cartesian,maxcyc=200) gen gfoldprint pbe1pbe pop=full pseudo=read
> scfcyc=2000
>
> However all of the calculations turned to fail and did not converge.
> I would be thankful if you will help me.
>
> BR,
> Arash>
>
>