The Penguin program#
The Penguin program is an open-source Python program that enables molecular property and spectroscopy calculations using coupled cluster theory and perturbation theory approaches such as cluster perturbation theory and Møller-Plesset perturbation theory.
The program is under continous development and so is this documentation.
This was compiled on November 25th, 2025.
Functionalities#
Coupled Cluster Theory
Cluster Perturbation Theory
Møller-Plesset Perturbation Theory
Source Code(s)#
Citation#
When citing the Penguin program, use the following citation:
@article{doi:10.1021/acs.jpca.5c02513,
author = {Hillers-Bendtsen, Andreas Erbs and Johansen, Magnus Bukhave and von Buchwald, Theo Juncker and D{\"u}nweber, Phillip Gustav Iuel Luno̷e and Olsen, Lars Henrik and Rask, Laust and Junker, Georg Ingvartsen and Knudsen, Rasmine Maria Hansen and Mikkelsen, Kurt V.},
title = {Penguin: A Python-Based Program for Electronic Structure Calculations Based on Coupled Cluster Theory},
journal = {The Journal of Physical Chemistry A},
volume = {129},
number = {45},
pages = {10571-10582},
year = {2025},
doi = {10.1021/acs.jpca.5c02513},
note ={PMID: 41144650},
URL = {https://doi.org/10.1021/acs.jpca.5c02513}
}