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Re: symmetry MCSCF

Alex Granovsky
gran@classic.chem.msu.su


Jonas,

you can use any abelian symmetry group. Note you need to provide symmetry-pure starting MOs or symmetrize them.  

Alex

On Thu Sep 2 '10 6:11am, Jonas Baltrusaitis wrote
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>Is there any problem using CASSCF methods with symmetry? From my experience in Gaussian I know that it reorients the molecule for the particular point group and will destroy the active space. So C1 symmetry needs to be selected to avoid that

>What about FF? Any problems using symmetry in MCSCF?

>thanks

>Jonas


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