Subject: symmetry determinant

From: "Hui-Hsu Tsai" <[email-masked]>
Date: Tue, 8 Feb 2000 17:08:29 -0500

Dear CCLers,

Can anyone point me a program (prefer in Fortran code) which can
determinate molecular symmetry by giving a set of Cartesian coordinates
and/or determinate molecular vibration by giving a set of eigenvectors?
Any message is welcomed! Thanks!

Gavin Tsai

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From: "Serguei Patchkovskii" <[email-masked]>
Date: Tue, 8 Feb 2000 17:37:17 MST

> determinate molecular symmetry by giving a set of Cartesian coordinates

This must be a FAQ: it has been asked in this list at least three times
within the last four months. You will find one such program (although
not in Fortran) at:

http://www.cobalt.chem.ucalgary.ca/ps/symmetry/

> and/or determinate molecular vibration by giving a set of eigenvectors?

Determination of eigenvectors for normal vibrational modes generally
requires a Hessian; therefore, this problem does not have a solution.
In some small, and highly symmetric systems, you may be able to determine 
vibrational eigenvectors from symmetry considerations alone. However,
the number of cases of this kind is rather limited. 

/Serge.P

-- 
home page: http://www.cobalt.chem.ucalgary.ca/ps/