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Re^2: broken symmetry during MCSCF

Alex Granovsky
gran@classic.chem.msu.su


Jonas,

in addition, you can add:

 $guess purify=.t. $end

to your input.

Regards,
Alex

On Tue Nov 23 '10 9:43pm, Solntsev Pasha wrote
----------------------------------------------
>Dear, Jonas

>Please, check http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3d4763b0bbHW-6201-1394+00.htm
>
>
>
>
>On Tue Nov 23 '10 5:36pm, Jonas Baltrusaitis wrote
>--------------------------------------------------
>>I am trying to perform single point MCSCF at C2h structure. Following a well known recipe I try MCSCF from cisprop guess but I am getting:

>> INTEGRAL TRANSFORMATION CANNOT ASSIGN A DEFINITE ORBITAL SYMMETRY TO MO  674

>>This is unusual as cisprop and cisnos ended up with all of the orbitals assigned to a specific symmetry. Are there keywords to decrease the tolerance or the problem is elsewhere?

>>Jonas
>>


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