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In computational chemistry, Post-Hartree-Fock 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 Hartee-Fock method where repulsions are only averaged.
In general, the SCF procedure makes several assumptions about the nature of the multi-body Schrödinger equation and its set of solutions:
For the great majority of systems under study, in particular for excited states and processes such as molecular dissociation reactions, the fourth item is by far the most important. As a result, the term post-Hartree-Fock method is typically used for methods of approximating the electron correlation of a system.
Usually, post-Hartree-Fock methods give more accurate results than Hartree-Fock calculations, although the added accuracy comes with the price of added computational cost, of course.
Methods that use more than one determinant are not strictly post-Hartree-Fock methods, as they use a single determinant as reference, but they often use similar perturbation, or configuration interaction methods to improve the description of electron correlation. These methods include:
|This article is licensed under the GNU Free Documentation License. It uses material from the Wikipedia article "Post-Hartree-Fock". A list of authors is available in Wikipedia.|