Package to calculate VPT2 anharmonic frequencies.

Project description

pyVPT2

About

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.

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

Acknowledgements

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

Project details

Release history Release notifications | RSS feed

0.1.2

Sep 12, 2024

0.1.1

May 31, 2024

This version

0.1.0

May 24, 2024

0.0.1

Apr 24, 2024

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