[CPMD-list] Problems with molecule in Oh point group

[Axel Kohlmeyer]

On Tue, 14 Aug 2007, Phil McCaffrey wrote:

hi phil,

please try with symmetry 1 and turn off ISOLATED MOLECULE.

other than that, i suspect that your
input parameters with respect to convergence
of geometry and wavefunction are overdoing it.

the noise from the spline grids and due to
your gc-cutoff and generally the errors from
DFT should be larger than what you are trying
to converge to.

cheers,
   axel.

PM> Hi,
PM> 
PM> 
PM> I am having problems getting CPMD to recognise the Oh point group of my molecule. 
PM> I have tried to orient the molecule in a way that fits with the rules previously posted (given below). 
PM> However, i consistently get errors involving symmetry operations. 
PM> 
PM> I have attached the input and output files if someone could take a look it would be much appreciated
PM> 
PM>    - Positioning of the molecule:
PM>             z-axis   is the principal axis
PM>             x-axis   is the two-fold axis
PM>             xz-plane is the sigma-v plane
PM>             xy-plane is the sigma-h or the Cs symmetry plane
PM>             origin   is the center of inversion
PM> 
PM> Thanks for your time.
PM> 
PM> -Phil
PM> 
PM> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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