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, currently in initial development and planning. The original C code (ver. 1.x) is available here.
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