Welcome to PyORCA!

Note

PyORCA is currently in development, many features are missing or incomplete. The first stable version should be coming soon!

This Python packages aims to help with creating automated pipelines for quantum chemistry calculations!

PyORCA allows you to easily build input files, parse output files and build automated pipelines for ORCA. ORCA is free quantum chemistry package - I’m not affiliated to ORCA, but I love using it!

Look into the examples below to explore how to use PyORCA.

Parsing Output

• Parsing ORCA output files
• Single Point Calculation
• Geometry Optimization
• PyORCA.orca_output reference

3D structures

• Comparing Geometry Accuracy
• PyORCA.geometry reference
• PyORCA.conformers reference

Automated Workflows

• NMR shifts of solvents
• PyORCA.orca_interface reference