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CalcUS: An Open-Source Quantum Chemistry Web Platform
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DOI：10.1021/acs.jcim.1c01502.png)
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摘要
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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 quantum 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.
Keyword:
DENSITY-FUNCTIONAL METHODS
PROTON CHEMICAL-SHIFTS
COMPUTATIONAL CHEMISTRY
DFT
VISUALIZATION
SIMULATION
PREDICTION
INTERFACE
FRAMEWORK
期刊
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5.3
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9.1K
被引数:
4.0W
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