NiuPy is a Python-based package of multireference electronic structure theories for simulating excited states. NiuPy currently implements equation-of-motion multireference driven similarity renormalization group (EOM-MR-DSRG) methods.
To install the package, run:
pip install -e .Copyright (c) 2024, Shuhang Li [email protected]
S.L. acknowledges the National Science Foundation and the Molecular Sciences Software Institute for financial support under Grant No. CHE-2136142.