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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 ...
Pages in category "Post-Hartree–Fock methods" The following 5 pages are in this category, out of 5 total. This list may not reflect recent changes. C.
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The origin of the Hartree–Fock method dates back to the end of the 1920s, soon after the discovery of the Schrödinger equation in 1926. Douglas Hartree's methods were guided by some earlier, semi-empirical methods of the early 1920s (by E. Fues, R. B. Lindsay, and himself) set in the old quantum theory of Bohr.
Post-Hartree–Fock, the set of methods developed to improve on the Hartree–Fock method; Restricted open-shell Hartree–Fock, a variant of Hartree–Fock method for open shell molecules; Unrestricted Hartree–Fock, the most common molecular orbital method for open shell molecules; Hartree is a surname and may also refer to: John Dickson ...
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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 ...