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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


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    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
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