PyQchem

A python wrapper for Q-Chem software (https://www.q-chem.com).

Contents

• Introduction
• Installation
• Get started
• Advanced input
• Symmetry
• Error handling
• Extra information
• Tutorial
• Public API
• Troubleshooting

PyQchem is being developed by Abel Carreras within David Casanova’s group at Donostia International Physics Center (DIPC), Euskadi, Spain.