computational chemistry, post–Hartree–Fock (post-HF) methods are the set of methods developed to improve on the Hartree–Fock (HF), or self-consistent...

In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy...

Unrestricted Hartree–Fock (UHF) theory is the most common molecular orbital method for open shell molecules where the number of electrons of each spin...

an equivalent Hartree–Fock calculation. Local DFT methods that do not include Hartree–Fock exchange can scale better than Hartree–Fock.[citation needed]...

Restricted open-shell Hartree–Fock (ROHF) is a variant of Hartree–Fock method for open shell molecules. It uses doubly occupied molecular orbitals as far...

functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential...

electron is influenced by the presence of all other electrons. Within the Hartree–Fock method of quantum chemistry, the antisymmetric wave function is approximated...

method. This approach is the conceptual basis of the Hartree–Fock method and further post-Hartree–Fock methods. The Thomas–Fermi model was developed independently...

Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer...

several quantum chemistry post-Hartree–Fock ab initio methods in the field of computational chemistry. It improves on the Hartree–Fock method by adding electron...

gauge Hartree–Fock method Post–Hartree–Fock Restricted open-shell Hartree–Fock Unrestricted Hartree–Fock Klein–Gordon–Fock equation Mehler–Fock transform...

perform a number of general quantum chemistry calculations, such as Hartree–Fock, density functional theory (DFT) including time-dependent DFT (TDDFT)...

on a molecular system with various kinds of methods such as Hartree-Fock, Post-Hartree–Fock electron correlation methods, and density functional theory...

implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory...

computing to chemistry, involving approximation schemes such as Hartree–Fock, post-Hartree–Fock, density functional theory, semiempirical methods (such as...

United Kingdom is given by Smith and Sutcliffe. The first ab initio Hartree–Fock method calculations on diatomic molecules were performed in 1956 at MIT...

Quadratic configuration interaction (QCI) is an extension of configuration interaction that corrects for size-consistency errors in single and double excitation...

after Douglas Hartree Post-Hartree–Fock, the set of methods developed to improve on the Hartree–Fock method Restricted open-shell Hartree–Fock, a variant...

describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational...

correlation effects on the fragment can be accurately modeled by a post-Hartree–Fock solver. This method has shown high-quality results in 1D- and 2D-...

application to the Hartree–Fock equations of atomic physics and the construction of a differential analyser using Meccano. Douglas Hartree was born in Cambridge...

anti-counterfeiting mechanism Møller–Plesset perturbation theory, a post-Hartree–Fock method used in computational chemistry Monoprinting (M/P), a type...

Molecular dynamics Hartree–Fock (self-consistent field method) Density functional theory Time-dependent density functional theory Post-Hartree–Fock methods, including...

technique used in mass spectrometry Configuration interaction, a post-Hartree–Fock method used in computational chemistry Contextual inquiry, a user-centered...

points in the Brillouin zone. Calculations can use the Hartree–Fock method, some post-Hartree–Fock methods, particularly Møller–Plesset perturbation theory...

method of truncated configuration interaction, which is one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational...

competitive in accuracy and economy, with programs for the Hartree–Fock or post-Hartree-Fock methods. The latter methods dominated quantum chemistry from...

and materials. See also: | Actinides | Lanthanide | Covalent bond | Post–Hartree–Fock | A 2023 study by the Mendoza-Cortes lab and the Aucar lab analysed...

largest basis set is 6-311+G(3df,2p) used at the MP2 level of theory. A Hartree–Fock geometry optimization with the 6-31G(d) basis set used to give a geometry...

orbital calculations to simple bonding theories, and also to speed up post-Hartree–Fock electronic structure calculations by taking advantage of the local...