1234zou/MOKIT

Python tools for automating routine tasks encountered when running quantum chemistry computations.

A high-performance toolkit for quantum and classical chemistry calculations.

Quantum chemistry program executor and IO standardizer (QCSchema).

Molecular Orbital PACkage

Python module for quantum chemistry

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

Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io

Efficient parallel quantum chemistry DMRG in MPO formalism

PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.