eChem: Accelerated method development in quantum chemistry with notebooks

We have recently presented the eChem project 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 examined before the actual software programming step is carried out. Here, we illustrate the benefits of notebooks for code prototyping using the example of vibrational spectroscopy -- a type of spectroscopy which involves complex equations with a large number of terms.