Quantum Chemistry: Restricted Hartree-Fock SCF Calculations Using Microsoft Excel

摘要

Courses in computational chemistry are increasingly common at the undergraduate level. Excellent user-friendly programs, which make the execution of ab initio calculations quite simple, are available. However, there is a danger that the underlying SCF procedure (usually coupled with contracted Gaussian atomic orbital basis sets) can become a ‘black box’ for the student. We have attempted to rectify this situation by creating a Microsoft Excel spreadsheet that contains all the essential elements of far more complicated ab initio calculations, but on the simplest possible molecular system.