Abstract

The Avogadro project is a cross-platform, open-source approach to building chemical structures. It uses external simulation packages in addition to integrated analysis and visualization routines. The work presented here illustrates a workflow for quantum mechanical calculations, allowing the preparation of chemical structures, rough optimization, and subsequent calculation of electron density isosurfaces, molecular orbitals, etc.

Full Text
Published version (Free)

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call