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. This Microsoft Excel spreadsheet contains all the essential elements of far more complicated ab initio calculations, but on the simplest possible molecular system. |