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New: Vibrational analysis with projection of translations and rotations #565

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wants to merge 3 commits into from
Closed

New: Vibrational analysis with projection of translations and rotations #565

wants to merge 3 commits into from

Commits on Aug 30, 2024

  1. WIP: External normal modes for vibrational analysis 

    These will be used to project out translations and rotations.
    @avcopan
    avcopan committed Aug 30, 2024
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  2. New: Complete vibrational analysis for non-linear polyatomics 

    Next I need to make sure it handles diatomics as well...
    @avcopan
    avcopan committed Aug 30, 2024
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  3. New: Vibrational analysis works for diatomics as well 

    Also, defines rotational modes to match the current frame of the molecule,
rather than the Eckart frame. If all 3 rotations are being projected out, this
isn't an issue, but if we ant to choose only 2, the frames need to match.
    @avcopan
    avcopan committed Aug 30, 2024
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