Pinned

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