Restricted Hartree-Fock SCF Calculations Using Microsoft Excel


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.
Contents
Restricted Hartree-Fock SCF Calculations Using Microsoft Excel   
(Interactive Simulation, Graph (1))
Keywords
Audiences
Graduate Education / Research |
Upper-Division Undergraduate
Domains
Physical Chemistry
Pedagogies
Computer-Based Learning |
Multimedia-Based Learning
Topics
Computational Chemistry |
Mathematics / Symbolic Mathematics |
MO Theory |
Quantum Chemistry |
Theoretical Chemistry