Dismiss Notice
Join Physics Forums Today!
The friendliest, high quality science and math community on the planet! Everyone who loves science is here!

Computing molecular symmetry group for non rigid molecules

  1. Mar 16, 2017 #1
    Hi everybody,

    My post today is about Molecular Symmetry group (MS) for non-rigid molecules. I read from this excellent work (Longuet-Higgins), that MS is obtained by selecting only feasible operation from Complete Nuclear Permutation Inversion Group (CNPI).

    My question is,
    As I have a quite big non-rigid molecule (##C_{28}H_{20}N_2##) and I know its two equilibrium geometric equivalent configurations, so, is there a kind of software or special program that can help me to compute its MS group?

    Thank you very much everybody.

  2. jcsd
  3. Mar 20, 2017 #2


    User Avatar
    Science Advisor

    I don't know of any dedicated program for CNPI. However, there are some mathematical programs to deal with subgroups of large permutation groups and the like:
  4. Mar 27, 2017 #3
Know someone interested in this topic? Share this thread via Reddit, Google+, Twitter, or Facebook

Have something to add?
Draft saved Draft deleted

Similar Threads - Computing molecular symmetry Date
Molecular Charge Density Analysis Oct 24, 2014
Full CI computing power Aug 12, 2013
Does Organic Chemistry Have Strong Roots in Computational Chemistry? Feb 11, 2013
Compute electrostatic field Oct 4, 2012