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...

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...

post–Hartree–Fock (post-HF) methods are the set of methods developed to improve on the Hartree–Fock (HF), or self-consistent field (SCF), method. They...

Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical...

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

justified method is to calculate the shielding constant using the Hartree-Fock method. Douglas Hartree defined the effective Z of a Hartree–Fock orbital...

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

ground state energy. The Hartree–Fock method, density matrix renormalization group, and Ritz method apply the variational method. Suppose we are given a...

equation. He gave his name to Fock space, the Fock representation and Fock state, and developed the Hartree–Fock method in 1930. He made many subsequent...

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

Douglas Hartree, who introduced them in 1927. Hartree method is one of the main ingredients of Hartree–Fock method, which improves on Hartree equations...

(MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional...

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

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

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

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

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

approach is now known as the Hartree–Fock method. However, since the development of computational chemistry, the LCAO method often refers not to an actual...

interaction in the Hartree–Fock method and density functional theory calculations in quantum chemistry. In its simplest form, the fast multipole method seeks to...

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

handled by either the restricted open-shell Hartree–Fock method or the unrestricted Hartree–Fock method. Conversely a closed-shell configuration corresponds...

there are many choices of Fock matrices. Hartree–Fock method Unrestricted Hartree–Fock Restricted open-shell Hartree–Fock Levine, I.N. (1991) Quantum...

has not been found. However, various approximations, such as the Hartree–Fock method, can be used to estimate the ground state energy and wavefunction...

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...

promoted to a higher energy level (a "singly excited" state). The Hartree–Fock method is a foundational approach for approximating the wavefunction and...

has not been found. However, various approximations, such as the Hartree–Fock method, can be used to estimate the ground state energy and wavefunction...

molecule can be determined, for example semiempirical calculations, Hartree–Fock-method calculations or density functional theory (quantum physics) calculations...

approximations are made by applying the density functional theory (DFT) or Hartree–Fock (HF) models to the Schrödinger equation. Molecular orbital theory and...

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...

Hartree–Fock method is also used in atomic physics and condensed matter physics as Density Functional Theory, DFT. The process of solving the Hartree–Fock...