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In computational chemistry, post–Hartree–Fock [1] [2] (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 ...
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While the simplest one is the Hartree–Fock method, more sophisticated approaches are usually categorized as post-Hartree–Fock methods. However, the problem with these methods is the huge computational effort, which makes it virtually impossible to apply them efficiently to larger, more complex systems.
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Developing post-Hartree–Fock (post-HF) methods based on a ROHF wave function is inherently more difficult than using a UHF wave function, due to the lack of a unique set of molecular orbitals. [5] However, different choices of reference orbitals have shown to provide similar results, [ 6 ] and thus many different post-HFk methods have been ...