In computational chemistry, post–Hartree–Fock (post–HF) methods are the set of methods developed to improve on the Hartree–Fock (HF), or self-consistent field (SCF), method. They add electron correlation which is a more accurate way of including the repulsions between electrons than in the Hartree–Fock method where repulsions are only averaged.
In computational chemistry, post–Hartree–Fock (post–HF) methods are the set of methods developed to improve on the Hartree–Fock (HF), or self-consistent field (SCF), method. They add electron correlation which is a more accurate way of including the repulsions between electrons than in the Hartree–Fock method where repulsions are only averaged.
== Details == In general, the SCF procedure makes several assumptions about the nature of the multi-body Schrödinger equation and its set of solutions: For molecules, the Born–Oppenheimer approximation is inherently assumed. The true wavefunction should also be a function of the coordinates of each of the nuclei. Typically, relativistic effects are completely neglected. The momentum operator is assumed to be completely nonrelativistic. The basis set is composed of a finite number of orthogonal functions. The general wavefunction is a linear combination of functions from a complete (infinite) basis set. The energy eigenfunctions are assumed to be products of one-electron wavefunctions. The effects of electron correlation, beyond that of exchange energy resulting from the anti-symmetrization of the wavefunction, are completely neglected.
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