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
Copyright (c) 2021-2024, Philip Nelson
Acknowledgements
Project based on the Computational Molecular Science Python Cookiecutter version 1.6.
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