CCL: Convergence failure



 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>
 >
 >