Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.

Quantum chemistry and solid state physics software package

QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.

MRH's research code

PySCF with auto-differentiation

MtF.wiki is a free, open, and continuously updating transgender female knowledge integration site.

A library of density matrix embedding theory (DMET).

An extensible path integral quantum Monte Carlo code that operates at T ≥ 0

A C++ library for evaluating non-orthogonal matrix elements in electronic structure

⚡️Optimizing einsum functions in NumPy, Tensorflow, Dask, and more with contraction order optimization.

Combining Psi4 and Numpy for education and development.

GPU-accelerated coupled cluster with density fitting

MPI parallelization for PySCF

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

general GTO integrals for quantum chemistry

i-PI: a universal force engine

Python module for quantum chemistry

PySCF extension for optical/magnetic properties of lanthanide-based materials (under development)