[molpro-user] symmetry presentation

Shireen Alfalah shireen.alfalah at yahoo.com
Sun Apr 23 11:17:53 BST 2006

Dear all, 
  I am trying to understand the method that molpro follow to represent different molecule symmetries. In the manual it is said that
   "The symmetry group which is used is defined in the integral input by combinations of the symmetry elements , , and , which specify which coordinate axes change sign under the corresponding generating symmetry operation"
  For example, I expect  C2 point group to be presented with one axis. since only one axis changes sign but it is represented with a plan "XY". I do not understand this point. May you please help me in understanding this point, please? 
  Thank you very much.
  Best regards,
  Shireen Alfalah

How low will we go? Check out Yahoo! Messenger’s low  PC-to-Phone call rates.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20060423/b948b2a8/attachment.html>

More information about the Molpro-user mailing list