GauXC

GauXC Python bindings provide access to GauXC [1] functionality for evaluating exchange–correlation (XC) energies and potentials and for computing exact-exchange (sn-K) matrices and gradients in KS-DFT with Gaussian basis sets. The interface is implemented with pybind11 and integrates with NumPy for numeric data handling and PySCF for basis and molecule construction. GPU execution is available in builds with CUDA support.

Capabilities

  • Exchange-correlation (XC) functional integration

  • Semi-numerical exact exchange (sn-K) computation

  • Closed- and open-shell Kohn-Sham DFT support

  • XC and sn-K nuclear gradients

  • GPU acceleration

How to use

Important

The Python bindings are developed and maintained by Terra Quantum AG and are independent of the official GauXC library. Issues relating to the GauXC library itself should be reported to the GauXC project [1]

Quickstart

Basic usage of the GauXC Python bindings.

API reference

API reference for the GauXC Python bindings.