# Computing molecular symmetry group for non rigid molecules

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1. Mar 16, 2017

### Konte

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.

Konte.

2. Mar 20, 2017

### DrDu

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:
https://www.gap-system.org/

3. Mar 27, 2017 at 2:12 AM

Thanks.