Vladimir A. Mironov
vladimir.a.mironov@gmail.com
On Thu Jun 10 '10 5:25pm, Jonas Baltrusaitis wrote
--------------------------------------------------
>My related question is:
>I am running geometry optimization (thanks to Alex for input) as:
>$contrl scftyp=rhf icut=10 inttyp=hondo CITYP=CIS runtyp=OPTIMIZE nzvar=1 $end
> $CIS nstate=4 istate=-1 MULT=1 icutcp=12 ndavit=100 MXVEC=100 $end
>the problem is that at some point I run into SCF problems with, for example
>SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 3.294684
>and I run out of SCF cycles. I could increase number of cycles but I am not sure if that would solve the problem as SCF convergence becomes very slow. I attached the problematic output, would appreciate comments
>JOnas
>
[ This message was edited on Thu Jun 10 '10 at 7:22pm by the author ]