Metadata-Version: 2.1
Name: pyvpt2
Version: 0.0.1
Summary: Package to calculate VPT2 anharmonic frequencies.
Author-email: Philip Nelson <pmnelson@gatech.edu>
License: BSD-3-Clause
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE

pyVPT2
==============================
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### 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](https://philipmnel.github.io/pyvpt2/).

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) 2021-2024, Philip Nelson


#### Acknowledgements

Project based on the
[Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms) version 1.6.
