Author Topic: how to check the final symmetry of a molecule  (Read 5742 times)

golden

  • Full Member
  • ***
  • Posts: 34
  • Karma: +0/-0
how to check the final symmetry of a molecule
« on: April 02, 2012, 07:05:12 PM »
Dear All,
   After optimizing a geometry at a defined symmetry, how can I conform it has retained the initial symmetry?

thanks


uwe

  • Global Moderator
  • Hero Member
  • *****
  • Posts: 560
  • Karma: +0/-0
Re: how to check the final symmetry of a molecule
« Reply #1 on: April 03, 2012, 11:54:26 AM »
Hi,

you assume that a given symmetry could be overwritten by an optimization. This is not the case. Look in your control file for $symmetry. Whatever symmetry is given there will be used and enforced, no matter what you do. The only program which changes the symmetry is define - your friendly input generator  ;)

Regards,

Uwe