Computing molecular symmetry group for non rigid molecules

AI Thread Summary
The discussion centers on the Molecular Symmetry group (MS) for non-rigid molecules, specifically focusing on the computation of MS for a large molecule, C28H20N2, which has two equilibrium geometric configurations. The original poster references the work of Longuet-Higgins, highlighting the relationship between MS and the Complete Nuclear Permutation Inversion Group (CNPI). A participant suggests that while there may not be a dedicated program for CNPI, mathematical software like GAP can assist in dealing with subgroups of large permutation groups, which could be useful for the calculations needed.
Konte
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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.
 
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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/
 
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