CalcUS: An Open-Source Computational Chemistry Web Platform

14 December 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Computational chemistry is an increasingly active field due to the improvement of computing resources and theoretical tools. However, its use remains usually limited to technically-inclined users due to the technical challenges of preparing, launching and analyzing calculations. In this context, we have developed CalcUS, an open-source platform to streamline computational chemistry studies. Its objective is to democratize access to computational chemistry by providing a user-friendly web interface to simplify running and analyzing quantum mechanical calculations. It is freely available, expandable and customizable. It promotes connectivity to multiple software packages and algorithms, thus providing state-of-the-art techniques to all practitioners. We propose CalcUS as a standalone tool and infrastructure to support other open-source packages.


Computational Chemistry
Open Source
Quantum Mechanics
Web Interface


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