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New: Complete vibrational analysis for non-linear polyatomics #563

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@avcopan avcopan commented Aug 30, 2024

automol.geom.vibrational_analysis(geo, hess) -> freqs, norm_coos

This returns the frequencies and normal coordinates for internal vibrations (translations and rotations are projected out).

These will be used to project out translations and rotations.
Next I need to make sure it handles diatomics as well...
@avcopan avcopan closed this Aug 30, 2024
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