[molpro-user] Problem with geometry

[Peter Knowles]

The reason that Cs symmetry is not found is that there is no symmetry in the geometry - the two atoms with non-zero z coordinates need to have the same x and y coordinates.

Peter

On 17 Mar 2012, at 13:02, lilianna bryjko wrote:

> Hi,
> 
> I have problem to perform Molpro hf calculations for thymine. It could be great if give me any suggestions
> 
> ***,thymine  singlet
> memory,400,m;
> 
> geomtyp=xyz
> SYMMETRY,Z
> geometry={
> 15
> thymine
> C    1.245476     -0.782742   0.000
> C   -1.196424     -0.706271   0.000
> C   -1.262246     0.646286    0.000
> C    0.000000     1.396300    0.000
> H   -2.084733     -1.330406   0.000
> O    2.296621     -1.404717   0.000
> O    0.093294     2.617446    0.000
> N    1.160675     0.599757    0.000
> H    2.046328     1.096300    0.000
> N    0.000000     -1.396300   0.000
> H    0.017804     -2.407787   0.000
> C    -2.548310     1.422447   0.000
> H    -2.611968     2.074179   0.879
> H    -2.612225     2.074433  -0.879
> H    -3.413692     0.751463   0.000
> }
> 
> basis=cc-pVDZ
> 
> gprint,basis,distance,angle
> gprint,orbital=104
> gexpec,DM
> 
> hf
> orbital,2100
> 
> The program does not read Cs symmetry, what seems be strange, while for a similar molecule worked before.
> 
> Best wishes,
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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Email KnowlesPJ at Cardiff.ac.uk 
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