Hartree_fock computational chemistry

Computational chemistry allow properties of molecules to be determined with incredible accuracy. This includes how much energy is stored in a molecule (and how much is released when you combust it), how quickly a reaction will occur etc. One of the most widely used method to calculate these properties as a first approximation is the Hartree-Fock (HF) method.

One of the classic texts in computational chemistry is Modern Quantum Chemistry by Szabo and Ostlund. The book includes a simple calculation of the molecule HeH + which has the same electronic con􀂛guration as the hydrogen molecule but due to the +2 charge on the helium nucleus it is not symmetrical and must be calculated iteratively by converging on a consistent set of parameters which is why the method is often called self consistent feld theory (SCF).