Theoretical Chemistry Python Packages

quantumtuna

A streamlined quantum chemistry program for atoms and diatomics.

pqanalysis

PQAnalysis is a API/CLI python package for the analysis of MD simulations

qc-iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

orcacal

test

iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

qc-cugbasis

High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

tencirchem

Quantum computational chemistry based on TensorCircuit

tencirchem-ng

Quantum computational chemistry based on TensorCircuit