Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Output which frequencies are removed for hindered rotors? #2654

Open
cassguff opened this issue Apr 27, 2024 · 2 comments
Open

Output which frequencies are removed for hindered rotors? #2654

cassguff opened this issue Apr 27, 2024 · 2 comments

Comments

@cassguff
Copy link

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
Copy link
Author

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
Copy link
Contributor

@jonwzheng do you know this?

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants