Posted by Alexander Thiel on September 20, 2000 at 21:13:51:

Hello,

I ran into some problems when I tried to switch off

symmetry in my calculations.

For example, for CO at C2v symmetry I get a total SCF energy

of around -140 a.u. (input file follows below). However,

just removing the "Symmetry" directive (and modifying the

"Occupied" directive accordingly) I get -350(!) a.u.

Does anyone have an idea what went wrong?

Cheers,

Alex

--- sample input: ---

&SEWARD &END

Title

CO at C2v

Symmetry

xy y

Basis Set

C.cc-pVDZ.Dunning.9s4p1d.3s2p1d..

C .000000 .000000 .000000

End Of Basis Set

Basis Set

O.cc-pVDZ.Dunning.9s4p1d.3s2p1d..

O .000000 .000000 2.13161

End Of Basis Set

End of Input

&SCF &END

Occupied

5 1 0 1

End of Input

- Re: Problems switching off Symmetry
**Luis Serrano-Andrés***16:46:15 9/21/00*(0) 192.187.17.131

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