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...

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...

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

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...

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

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

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

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...

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...

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

In the Hartree–Fock method of quantum mechanics, the Fock matrix is a matrix approximating the single-electron energy operator of a given quantum system...

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

the Slater determinant ansatz in the Hartree–Fock method. Although it has the advantage of simplicity, the Hartree product is not satisfactory for fermions...

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

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...

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

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...

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...

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

The Roothaan equations are a representation of the Hartree–Fock equation in a non orthonormal basis set which can be of Gaussian-type or Slater-type. It...

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

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

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...

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

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

Koopmans' theorem states that in closed-shell Hartree–Fock theory (HF), the first ionization energy of a molecular system is equal to the negative of the...

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...

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