Data Parallel Extension for NumPy

A Reusable Library for Second-Order Trust Region Orbital Optimization

gpu implementation mopac

Automatic MR based on PySCF

Gold-Standard Chemical Database 138 (GSCDB138)

Python bindings for TBLIS

Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)

A plugin to use Nvidia GPU in PySCF package

A C++ library for various Laplace/Stokes kernels

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

Molecular Orbital PACkage

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

Stand-alone thermochemistry in python for ORCA and Gaussian.

A demonstration code to show semi-empirical preconditioning Davidson Algorithm

efficient TDDFT-ris based on MOKIT and PySCF

The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.

Coupled-cluster package written in Python.

Efficient And Fully Differentiable Extended Tight-Binding

A python library for quantum information and many-body calculations including tensor networks.

NumPy & SciPy for GPU

🕸️ Web apps in pure Python 🐍

A collective list of free APIs

A Toolbox for Post-Processing Quantum Chemical Wavefunction Data

Orbital transfer and automatic multi-reference calculation for quantum chemistry

Ab Initio Energies

Documentation at https://qiskit-community.github.io/qiskit-nature-pyscf/

Run your GitHub Actions locally 🚀

A plugin to use Nvidia GPU in PySCF package

Cross-platform Rust rewrite of the GNU coreutils