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...

many simpler electron functions with the dominant function being the Hartree-Fock function. Each of these simple functions are then approximated using...

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...

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...

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

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

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...

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

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...

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

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

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...

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...

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

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

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

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...

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

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

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

relatively low when compared to traditional methods, such as exchange only Hartree–Fock theory and its descendants that include electron correlation. Since,...

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-...

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...

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...

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

semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, and thermochemical recipes including G3(MP2) and T1. Quantum...

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

closed shell systems has been developed. This code includes many other post Hartree–Fock methods: MP2, MP3, MP4, CISD, CEPA, QCISD and so on. The origin of...