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  1. pbqff pbqff Public

    push-button quartic force fields

    Rust 3 2

  2. spectro spectro Public

    second-order rotational and vibrational perturbation theory for molecular spectroscopy

    Rust 2 1

  3. intder intder Public

    internal coordinate geometry and derivative transformations


  4. anpass anpass Public

    ordinary least-squares fitting and stationary point determination

    Rust 1