xtb frequency and gaussian frequency

aspuru-guzik-group / xtb-gaussian

A wrapper to run xtb inside Gaussian.

MIT License

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xtb frequency and gaussian frequency #3

Open MiloCheng17 opened 2 years ago

MiloCheng17 commented 2 years ago

I have run xtb-gaussian on an open shell molecule with a scale factor set for frozen atoms in gaussian optimization, in the xtb output file there is no imaginary frequency but in gaussian output there are multiple imaginary frequencies. Wondering why the two are not the same?

gregrutkowski13 commented 1 year ago

Hey I recently have also run into this issue. Have you made any progress on figuring this out since this post?