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pyvpt2's Introduction

pyVPT2

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About

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

For usage check the wiki page.

Disclaimer: This codebase is still under active development.

Dependencies

Required:

  • psi4 = 1.8+
  • python = 3.8+

Installing psi4 will pull all other required dependencies.

Optional:

  • qcportal = next

Installation

To install from source, clone this repository and run

pip install .

Copyright

Copyright (c) 2021-2023, Philip Nelson

Acknowledgements

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

pyvpt2's People

Contributors

philipmnel avatar

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