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  1. ORCA_run ORCA_run Public archive

    Script to help start and use ORCA quantum chemistry software

    Shell 5 1

  2. ORCA-read-for-glowfreqs ORCA-read-for-glowfreqs Public

    Python script to prepare .info files for the glowfreqs program from ORCA quantum chemistry calculations.

    Python 3 1

  3. glibplot glibplot Public

    Python script that uses matplotlib to easily create plots from txt files with two columns of x and y values.

    Python 1

  4. Atomic-DFT-SCF Atomic-DFT-SCF Public

    Educational Simple Fortran Program to Calculate the Electronic Energy of an Atom Through DFT

    Fortran

  5. interPES interPES Public

    Interpolate xyz coordinates from two structures to create a PES (ORCA support)

    Python 1

  6. ONIOM-Analyser ONIOM-Analyser Public

    Python script to analyse ONIOM output (log) files from Gaussian

    Python 1