pyVPT2 is a package to calculate VPT2 vibrational frequencies using psi4 or qcengine. Cubic/quartic constants can be optionally computed in a distributed parallel fashion using QCFractal.

For usage check the documentation.

Disclaimer: This codebase is still under active development.

Required:

• psi4 = 1.8+
• python = 3.8+

Installing psi4 will pull all other required dependencies.

Optional:

• qcportal = next

To install from source, clone this repository and run

pip install .

Copyright (c) 2021-2024, Philip Nelson

Project based on the Computational Molecular Science Python Cookiecutter version 1.6.