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Re^3: frequencies in MCSCF

Alex Granovsky


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

for the symrep keyword.

Hope this helps.

Alex Granovsky

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

>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?


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