The Cinoas package implements an active space selection scheme based on state-averaged configuration interaction singles natural orbital (CINO) occupations for multireference calculations of valence and core excited states.
You can learn more about theories and functionalities in the [documentation](under construction).
git clone https://github.com/RenkeHuang/cinoas.git
cd cinoas
pip install -e .This procedure will register cinoas within pip and you should be able to see cinoas listed by calling
pip listYou can run tests to make sure the package is installed successfully
cd cinoas/tests
pytest -v- numpy
- pytest
- Psi4
Copyright (c) 2023, Renke Huang
Project based on the Computational Molecular Science Python Cookiecutter version 1.1.