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...
31 KB (4,657 words) - 09:59, 31 May 2024
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...
9 KB (947 words) - 14:19, 13 August 2023
Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical...
12 KB (1,419 words) - 15:00, 14 August 2023
an equivalent Hartree–Fock calculation. Local DFT methods that do not include Hartree–Fock exchange can scale better than Hartree–Fock.[citation needed]...
21 KB (2,524 words) - 15:36, 1 November 2023
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...
5 KB (436 words) - 17:12, 31 October 2023
(MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional...
8 KB (1,118 words) - 19:07, 14 November 2023
Møller–Plesset perturbation theory (category Post-Hartree–Fock methods)
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...
23 KB (2,870 words) - 20:17, 25 November 2023
application to the Hartree–Fock equations of atomic physics and the construction of a differential analyser using Meccano. Douglas Hartree was born in Cambridge...
22 KB (2,536 words) - 08:18, 9 April 2024
Configuration interaction (category Post-Hartree–Fock methods)
Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer...
6 KB (841 words) - 15:26, 5 August 2019
Restricted open-shell Hartree–Fock (ROHF) is a variant of Hartree–Fock method for open shell molecules. It uses doubly occupied molecular orbitals as...
5 KB (600 words) - 22:13, 15 July 2022