PySCFAD documentation#
Date: Mar 19, 2025 Version: 0.1.8
Useful links: Binary Installers | Source Repository | Issues & Ideas
pyscfad is an extension to the pyscf package, providing automatic differentiation capabilities for various quantum chemistry methods. It is at an early stage of development. Comments and contributions are welcome.
Getting started 🚶
Check out the tutorials. They contain an introduction to PySCFAD’s main concepts.
User guide 📖
The user guide provides in-depth information on the key concepts of PySCFAD with useful background information.
API reference 💻
The reference guide contains a detailed description of the PySCFAD API.
Developer guide ✏️
The contributing guidelines will guide you through the process of improving PySCFAD.