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Re^5: excited state geometry opt and intersystem crossing

Vladimir A. Mironov

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


>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


[ This message was edited on Thu Jun 10 '10 at 7:22pm by the author ]

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