A scientific computing package for nuclear motion calculations of small molecules.
Project description
nitrogen
NITROGEN is a Python package for nuclear motion calculations and ab initio rovibronic spectroscopy of small molecules.
It is available from PyPI via pip install nitrogen. The source repository is here.
Documentation is available on Read the Docs.
NITROGEN ver. 2.x is a complete re-write in Python. The original C code (ver. 1.x) is available here.
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