eChem: Accelerated Method Development in Quantum Chemistry with Notebooks

The benefits of using Jupyter Notebooks to simplify and accelerate scientific code development are demonstrated using the practical example of the analytical molecular Hessian.

The eChem project has been previously presented as an interactive platform for quantum and computational chemistry education [J. Chem. Educ. 100, 1664–1671]. However, education is only one side of the eChem project. Another aspect is that it highly accelerates method development by means of code prototyping in notebooks. Complex equations can be understood, and algorithms are examined before the actual software programming step is carried out. Here, the benefits of notebooks for code prototyping are illustrated using the example of vibrational spectroscopy—a type of spectroscopy which involves complex equations with a large number of terms.

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