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Output which frequencies are removed for hindered rotors? #2654

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cassguff opened this issue Apr 27, 2024 · 5 comments
Open

Output which frequencies are removed for hindered rotors? #2654

cassguff opened this issue Apr 27, 2024 · 5 comments
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@cassguff
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The Arkane output.py files contain for each conformer/species the harmonic oscillator frequencies, along with some information about any hindered rotors that were specified (inertia, symmetry, barrier). Is there a way for me to have it also output which frequencies corresponded to each hindered rotor that were removed from the harmonic oscillator frequency list?

@cassguff
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Or alternatively, is there a setting or something I can change so that it does not recalculate the frequencies after the internal frequencies are determined? So that the harmonic oscillator frequencies are simply the same ones from my Gaussian file just with the hindered rotor frequencies removed from the list?

@JacksonBurns
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@jonwzheng do you know this?

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This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days.

@github-actions github-actions bot added the stale stale issue/PR as determined by actions bot label Jul 30, 2024
@JacksonBurns
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re-ping @jonwzheng please let me know if you have seen this before! Thanks

@github-actions github-actions bot removed the stale stale issue/PR as determined by actions bot label Aug 5, 2024
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github-actions bot commented Nov 4, 2024

This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days.

@github-actions github-actions bot added the stale stale issue/PR as determined by actions bot label Nov 4, 2024
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