Hartree-Fock approximation

(redirected from Hartree-Fock)
Also found in: Acronyms, Wikipedia.

Hartree-Fock approximation

[′här·trē ‚fäk ə‚präk·sə‚mā·shən]
(quantum mechanics)
A refinement of the Hartree method in which one uses determinants of single-particle wave functions rather than products, thereby introducing exchange terms into the Hamiltonian.
References in periodicals archive ?
Hartree-Fock and MP2 were also calculated using 631G(d,p) basis set to verify accuracy of the results.
Kinetic energies U for all orbitals, and binding energies B for the inner orbitals, were calculated at the Hartree-Fock (HF) level using 6-311+G(d,p) basis sets.
In a companion theoretical study we followed up on this idea and studied the interaction of water with OEG moieties in the helical and the planar all-trans conformations using ab initio calculations, at the Hartree-Fock level, for OEG clusters containing up to twelve methoxy-terminated EG3-OMe strands and twenty water molecules.
First place: "Parallelized Hartree-Fock Code for Scalable Structural and Electronic Simulation of Large Nanoscale Molecules" by David C.
Hartree-Fock Bogoliubov [11] wave functions have been tested by comparing the theoretically calculated results for [sup.
Readers are assumed to have a basic understanding of quantum chemistry, including Hartree-Fock theory and correlated electronic structure methods.
Complete equilibrium geometries have been determined for both rotamers by ab initio calculations employing a variety of basis sets up to 6-311+G(2d,2p) at levels of restricted Hartree-Fock (RHF) and/or Moller Plesset (MP) to second order.