Jump to content

Hartree Fock

From ChemWiki

Hartree Fock method is an approximative resolution of the Schrödinger equation which is based on using the variational principle in which the wavefunction is written as a Slater determinant.
Indeed, a trial set of molecular orbitals is used to form a guess wave function and this improved in each consecutive iteration using the gradient of the energy with a respect to a change in the orbitals, and this until the input orbitals are the same as the output orbitals to some predefined degree of accuracy.


Back to Calculate the energy of a molecule