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Date: Thu, 17 Feb 2005 07:00:37 -0500
From: "Harrison, Robert J." <harrisonrj@ornl.gov>
Subject: RE: Problems with CISD calculation
To: =?iso-8859-1?Q?=22J=2E_Sch=FCle=22?= <J.Schuele@TU-BS.de>,
        nwchem-users@emsl.pnl.gov
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You have specified the point group C4v which is not
Abelian.  Abelian groups are D2h or its subgroups,
so you need to specify C2v which is the highest
Abelian subgroup of C4v.  There is no
need to reorient the molecule in your case,
though in general it can be necessary.

Robert


-----Original Message-----
From: owner-nwchem-developers@emsl.pnl.gov on behalf of "J. Schüle"
Sent: Thu 2/17/2005 2:24 AM
To: nwchem-users@emsl.pnl.gov
Subject: Problems with CISD calculation
 
Greetings,

I have the following input:

geometry
  symmetry C4v
  ..
end
scf
  rhf
  sym off
  vectors input /tmpdir/V.vec
end

tce
  cisd
  freeze core 15
  freeze virtual 42
end

task tce energy

I receive the error:
Non-Abelian symmetry not permitted ??

Thanks,
   Josef Schüle