Subject: symmetry detection/generation

From: Thomas Sommerfeld <[email-masked]>
Date: Fri, 21 Jan 2000 16:51:53 +0100 (CET)

Dear CCLers,

can anyone point me to a program or preferably to two
subroutines/functions that 

(a) detect symmetries: given a set of Cartesian coordinates 
                       _and_ an accuracy threshold, the point
	               group and sets of equivalent centers      
	               are returned (using a fairly large threshold
		       one should be able to find configurations
		       that are "close" to some symmetry.

(b) generate symmetry equivalent centers:
          given any point group and one point the number and coordinates
          of the symmetry equivalent points should be returned.

Both routines should also work for non-Abelian point groups.

Similar routines can probably be found in most quantum chemistry and
x-ray packages, but I would greatly prefer a simple stand-alone
solution. 

Thanks a lot.

------------------------------------------------------------------------------
Thomas Sommerfeld                                       Tel:   +49 6221 545264
Theoretische Chemie, Universitaet Heidelberg            Fax:   +49 6221 545221
Im Neuenheimer Feld 229, 69120 Heidelberg, Germany         
Email: [email-masked]