Born-Oppenheimer approximation
In quantum chemistry, the computation of the energy and wavefunction of an
average-size molecule is a formidable task that is alleviated by the Born
Oppenheimer (BO) approximation. For instance the benzene molecule consists
The Hartree-Fock Equations
Again, the Hartree-Fock method seeks to approximately solve the electronic Schrdinger
equation, and it assumes that the wavefunction can be approximated by a single Slater
determinant made up of one spin orbital per electron. Si
SlaterDeterminants
An electronic wavefunction for
for each electron, we have
particles must be a function of
,
, and
coordinates:
Cartesian coordinates plus a spin coordinate
(sometimes designated
, which can have values
coordinates for electron
are usual