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ReactionMechanismGenerator / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
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Output which frequencies are removed for hindered rotors? #2654

Open cassguff opened 7 months ago

cassguff commented 7 months ago

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 commented 7 months ago

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 commented 7 months ago

@jonwzheng do you know this?

github-actions[bot] commented 4 months ago

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.

JacksonBurns commented 3 months ago

re-ping @jonwzheng please let me know if you have seen this before! Thanks

github-actions[bot] commented 3 weeks ago

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.