Orca Quantum Chemistry Python Packages

aarontools

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

aiida-orca

AiiDA Plugin for ORCA

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

wailord

An ORCA helper in python