Scripts related to searching for and extracting data from ORCA .out files into Excel spreadsheets, CSV files, etc.

Clone the repository from the github page. Install the dependencies in requirements.txt if needed (with pip, conda, etc.). Navigate to the src directory and run orca_out_to_csv, orca_out_to_excel, or orca_out_to_json depending on your desired output format. Add the src directory to your PATH to run these scripts from anywhere.

First, run your desired calculations with ORCA and obtain the resulting .out files.

Next, prepare an input JSON file for this script, based on the example: orca_data_extraction/data/PPh3_test_input.json. Specify the information you would like to extract from the ORCA .out file by providing the desired "atom labels" for each category of interest. The term "atom label" refers to ORCA's scheme of distinguishing each atom in the structure, which follow the pattern of "number element", for example: "19 C". These can be found in the ORCA .out file: for example under the section "CARTESIAN COORDINATES (A.U.)". The user should carefully examine this section to match the atom labels therein to the atoms of interest.

The categories of data are: initial geometry, final geometry, bond lengths, bond angles, Mulliken charges and charge sums, and Loewdin charges and charge sums. Initial geometry refers to the geometry input to ORCA by the user: for example, the starting geometry in a geometry optimization calculation. Final geometry is the geometry at the end of the calculation, or the final set of geometry data appearing in the .out file. For pure single point calculations, initial and final geometry should be the same. Bond lengths and bond angles are calculated based on the "final geometry" in the ORCA .out file. Note that any set of two or three atoms, respectively, can be specified for these sections: they do not have to be in a bonding relationship of any sort. For bond angles, the second atom listed indicates the atom around which the angle is determined. Mulliken and Loewdin charges are based on the final geometry of the calculation as well. In addition, dipole moment, polarizability and HOMO LUMO energy data will also be provided in available in the calculation.

Then, run the script (orca_out_to_*.py) of your choice in the directory containing the .out files depending on the desired output: CSV, JSON or Excel. Provide the name of the input .txt file you prepared as well as the desired name of the output file. If successful, the script will produce the desired output file in the same directory.

👤 Peter Waddell

• Website: https://github.com/pmwaddell
• Github: @pmwaddell
• LinkedIn: @https://www.linkedin.com/in/pmwaddell-ph-d/

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Copyright © 2024 Peter Waddell.
This project is MIT licensed.