Computing molecular symmetry group for non rigid molecules

[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.

 

[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/

 

[Konte]

Thanks.