[molpro-user] point group identification problem
KnowlesPJ at Cardiff.ac.uk
Tue Dec 21 15:31:31 GMT 2010
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.
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:
> 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}
> 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
> Molpro-user mailing list
> Molpro-user at molpro.net
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
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