Useful scripts and commands for ORCA Input/Output
The ORCA community has through the years created various shell-scripts or Python scripts to aid ORCA input generation or analysis of ORCA output.
Some of these scripts used to be collected on this page but have now been collected at a Git repository:
https://gitlab.gwdg.de/orca-helpers/orca-helpers
Making nice orbital/density plots from cube files using VMD automatically (almost)
vmd-orb.bash
A very nice script originally written by Felix Plasser and modified by Jan-Michael Mewes for conveniently plotting many Cube files (orbitals or densities) at once (created by orca_plot, see Printing and Visualization).
Protocol for using script (see also post by Jan):
1. Run script in folder with multiple cube files: script X where X is no. of isosurfaces for each orbital/density. This creates 2 .vmd files, a .bash file and a .html file.
2. Open original .xyz file in VMD and load the load_all_plt.vmd visualzation state. For example like this: vmd file.xyz -e load_all_plt.vmd
Change settings if needed (colors, style, orientation etc.).
3. Load play plot_all.vmd state. VMD terminal: play plot_all.vmd
4. Use convert.bash script to convert to PNG files and to use the HTML file.
Results will look something like this: orbs
Note:
convert.bash script requires Imagemagick convert utility. For Mac OS X: install e.g. through Macports: sudo port install imagemagick
Tuning a range-separated hybrid DFT functional automatically
Python scripts written by Bradley D. Rose for Ionization Potential tuning.
There is the stock input file (modify to your needs): omega_Value.inp
A script to make several input files: make_input_files.py
A script to harvest the relevant information from the output file: tuning_data_ORCA.py
Modify the range-seperated method, basis set and coordinates to your needs. Then use the make_input_files script to create the numerous input files for tuning. The results can then be quickly gathered using tuning_data_ORCA.py. Scripts contain additional information on how to execute them.
Creating cube file of the electrostatic potential
Marius Retegan Python code on Github
Automatic setup of inputfiles for BSSE corrections (counterpoise)
Written by Roger Kloditz. See script for usage.
input_to_bsse.bash
Another counterpoise correction script by Anders B:
Thermoanalysis
Written by eljost
Detailed external thermochemistry analysis. Reads in ORCA outputfile.