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xtb frequency and gaussian frequency #3

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MiloCheng17 opened this issue May 17, 2022 · 1 comment
Open

xtb frequency and gaussian frequency #3

MiloCheng17 opened this issue May 17, 2022 · 1 comment

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@MiloCheng17
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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
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Hey I recently have also run into this issue. Have you made any progress on figuring this out since this post?

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@gregrutkowski13 @MiloCheng17