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Allows for reading in of orca.out files

  • Parses the frequencies
    • not including 0.00 since these are printed in ORCA
    • similar parsing with inverting imaginary modes and TS behaviour as Gaussian parsing
    • ORCA defaults to Grimme 100cm^-1 method
    • This implementation allows for quickly checking Truhlar method or without qh entropies
    • The qh-G(T) correctly matches the ORCA output verifying that the conversions are correct
    • [rotemp] has to be evaluated from the [roconst] in goodvibes as this is not printed in the output like Gaussian

Will allow for automatic analysis of ORCA opt and Gaussian SPC
This does seem to rely on the latest version of cclib which may be different from the latest pip install cclib
pip install git+https://github.com/cclib/cclib.git

  • though version 2.0 is coming which may also break some internal parsing in io.py

@aligfellow
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Updated to allow for correct parsing of linear molecules and monatomics

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