Problems switching off Symmetry

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

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

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Comments:
: 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