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Re: broken symmetry during MCSCF

Solntsev Pasha
solntsev@univ.kiev.ua


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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