Theoretical Chemistry Python Packages

quantumtuna

A streamlined quantum chemistry program for atoms and diatomics.

pqanalysis

PQAnalysis is a python package for the analysis of PQ simulations.

qc-iodata

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

orcacal

使用 python 调用 ORCA 进行理论化学的计算，并封装了常用计算方法。DFT/量子化学/理论计算/理论化学/第一性原理

qc-cugbasis

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

iodata

No description available

tencirchem

Quantum computational chemistry based on TensorCircuit

tencirchem-ng

Quantum computational chemistry based on TensorCircuit