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Re^5: excited state geometry opt and intersystem crossing

Vladimir A. Mironov
vladimir.a.mironov@gmail.com


Your system is nearly degenerate in the last point. So, the SCF procedure has become unstable. You may try to use state-averaged CASSCF method to locate minimum on the excited state. But it is really expensive procedure.

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 ]


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