| 3:03:54 PM PST - Wed, Jan 20th 2016 |
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| You need to distinguish between a result that is mathematically sound and a result that is physically sound. As long as you are at a stationary point in the nuclear and electron spaces (e.g. a minimum of the potential energy surface and your wave function is a solution of the SCF equations), then you can get a valid solution of the equations for the frequencies, etc. However, that solution may or may not be of any physical relevance (e.g. does a higher energy solution of the SCF equations actually correspond to an excited state of the molecule?).
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