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-DSRG) methods.

• Python=3.10
• Forte
• Wick&d
• Optional: opt_einsum

To install this package in editable (development) mode, run:

pip install -e .

Copyright (c) 2025, 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.