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Re^3: frequencies in MCSCF

Alex Granovsky
gran@classic.chem.msu.su


Jonas,

I think the main problem with these calculations is that the
geometry constraint you imposed is not consistent with the
symmetry of molecule. See

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-7292-202+00.htm

for the symrep keyword.

Hope this helps.

Regards,
Alex Granovsky

On Sat Feb 26 '11 5:41pm, Jonas Baltrusaitis wrote
--------------------------------------------------
>Alex,

>the biggets problem with tight OPTTOL is that it would not converge not in 500 nor in 1000 cycles... I tried MCSCF ground state, tried MCSCF 1st excited state, it just doesn;t

>are there any parameters which I could tighten to make this optimization to converge?

>Jonas


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