Calculating vibrational modes

User b8496f9459

29-03-2011 20:41:48

Dear Forum,

I'd be glad to know about any approaches that deal with calculating IR spectra from IJC. is there a way to calculate vibrational modes of small molecules from within IJC, probably via a caclulator plugin? Or do I have to resort to using external tools? If so, I'd be happy about suggestions for programs which interface well with IJC.

Thanks a lot in advance,


ChemAxon fa971619eb

30-03-2011 07:52:49

Hi Michael,

We don't have any calculators for vibrational modes, so it is not possible to calculate them directly in IJC.

Your best bet is probably to calculate them externally and import the data back into IJC. It would also be possible to extend IJC programatically to call out to an external program/service/library to do the calculation, but this would need some software development capabilities.

I don't have any suggestions for external software to use for this. Maybe someone else reading this post might have some suggestions.