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6

You don't mention your molecule, which would help a lot. I'm trying to figure out how one gets 7 vibrational modes including translations and rotations... 3N will never equal 7, and 3N-5 = 7 would imply 3N = 12, so 4 atoms? If there was only one vibration, then it's a diatomic, but we'd only see 6 modes from 2 atoms. If you can mention what the molecule is, ...


2

Your question is quite clear and on point, however it is a bit difficult to reply with the information you provided. I have never used GAMESS myself, so I cannot help you with the specific commands. I do not know on which molecules you are working, but it would be useful to know in order to reply. If the output is the eigenvalues of the Hessian matrix then ...


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