eChem: A notebook exploration of quantum chemistry

Abstract

The eChem project features an e-book published as a web page (https://bit.ly/e-chem), collecting a repository of Jupyter notebooks developed for the dual purpose of explaining and exploring the underlying theory behind computational chemistry in a highly interactive manner as well as providing a tutorial-based presentation of the complex workflows needed to simulate embedded molecular systems of real biochemical and/or technical interest. For students ranging from beginners to advanced users, the eChem book is well suited for self-directed learning, and workshops led by experienced instructors for targeting student bodies with specific needs and interests can readily be formed from its components. The members of the eChem team are engaged in both education and research and as a mirroring activity, we develop the open-source software upon which this e-book is predominantly based. The overreaching vision and goal of our work is to provide a science- and education-enabling software platform for quantum molecular modeling on contemporary and future high-performance computing systems, with the resulting development and workflows now being documented in the eChem book.

Dynamical Effects of Solvation on Norbornadiene/Quadricyclane Systems

“…The charges and polarizabilities were determined using the LoProp approach 56 as outlined in the eChem Notebook. 57 For each snapshot, we then performed polarizable embedding calculation at the B3LYP/def2-SVP level of theory to calculate total energies and the first 50 vertical excitation energies and associated oscillator strengths using VeloxChem. 50 A number of snapshots were chosen to ensure convergence of the absorption spectra with respect to the number of snapshots (see Figures S6−S9 in the Supporting Information).…”