[molpro-user] point group identification problem

[Peter Knowles]

Is it really C2v? I can't see the C_2 axis. It would be if the z coordinates of the two hydrogens were the same, ie delete the last minus sign.
Peter

On 21 Dec 2010, at 14:25, raman v wrote:

> Dear members,
> 
> I am facing problem with the MOLPRO's identification of point group of the given input. I give the following input:
> 
> ========================================================================================
> ***,C3H2
> memory,1000,M
> print,orbitals,civector
> geomtyp=xyz
> geometry={
>            C  0.0000000000 0.0000000000 0.2771714009
>            C  0.0000000000 0.0000000000, 1.0253684098
>            C  0.0000000000 0.0000000000, 2.3676812771
>            H  0.0000000000 -0.9243418583, 2.9420608571
>            H  0.0000000000 0.9243418583 -2.9420608571}
> 
> basis=6-31g
> hf
> 
> ========================================================================================
> 
> I am using Molpro 2009 version. The program reads this as a Cs point group whereas in Molpro 2006 verion (and in other programs like gaussian) its read as C2v point group.
> 
> This is of major concern because my intention is to carry out EOM calculations for which the state symmetry is indeed highly important. 
> 
> I request you to let me know whether I am erring at any place or whats the possible solution to this problem
> 
> Sincerely
> raman
> 
> 
> 
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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 74805 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html





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