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Alex Granovsky
gran@classic.chem.msu.su

Sorry, negative values of istsym in GUGA code is just a bug in the program
which does not check for non-positive istsym properly.
I've just fixed this. Allowed values for istsym are 1..irpmax where
irpmax is the total number of irreducible representations of the
selected spatial symmetry group.

It is impossible at present to solve for only a subset of symmetry types. You can solve for either all types (with no symmetry) or for single specific type.

All the best,
Alex


On Tue Jun 19 '12 3:29am, Solntsev Pasha wrote
----------------------------------------------
>Dear Alex.

>I working on CASSCF/GUGA. C4v symmetry.

>Could you explain negative value for ISTSYM? I found, for $drt group=c4v $end i can setup 0,1,2,3,4 values for istsym. Also i can setup -1,-2, -4 -5, -6. -3 doesn't work. In general, is it possible to request two different states. For example A1 and E? Thus, for istsym=0, istsym=1 and istsym=3 two possible states will be considered: A2/B2, A1/B1, A2/B2.

>Thank you very much.
>
>
>Pavel.
>
>
>

[ This message was edited on Wed Jun 20 '12 at 11:33pm by the author ]