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searching for Hartree–Fock method 11 found (118 total)

Computational chemical methods in solid-state physics (231 words) [view diff] exact match in snippet view article find links to article

entire list of points in the Brillouin zone. Calculations can use the Hartree–Fock method, some post-Hartree–Fock methods, particularly Møller–Plesset perturbation

Unrestricted Hartree–Fock (783 words) [view diff] exact match in snippet view article find links to article

Coulson–Fischer point). Despite this drawback, the unrestricted Hartree–Fock method is used frequently, and in preference to the restricted open-shell

COSMO solvation model (923 words) [view diff] no match in snippet view article find links to article

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

Nuclear structure (4,580 words) [view diff] exact match in snippet view article find links to article

energy of the nucleus and its wavefunction. This short account of the Hartree–Fock method explains why it is called also the variational approach. At the beginning

Adolfas Jucys (572 words) [view diff] case mismatch in snippet view article find links to article

Fiz. (in Russian). 23 (2): 129–139. A.P. Jucys (1969). "On the Hartree-Fock Method in Multi-Configuration Approximation". Correlation Effects in Atoms

SPECfp (759 words) [view diff] no match in snippet view article find links to article

performed using Restricted open-shell Hartree–Fock, the Restricted Hartree Fock method, and Multi-Configuration Self-Consistent Field 433.milc C Physics:

Per-Olov Löwdin (3,676 words) [view diff] exact match in snippet view article find links to article

Löwdin, Per-Olov; Mayer, István (1992). Some studies of the general Hartree-Fock method. Advances in Quantum Chemistry. Vol. 24. pp. 79–114. Bibcode:1992AdQC

Kim K. Baldridge (718 words) [view diff] exact match in snippet view article find links to article

program for calculations including generalized valence bond, the Hartree-Fock method, and density functional theory. Minot State University named Baldridge

Fort Halstead (1,927 words) [view diff] exact match in snippet view article find links to article

after whom the Hartree unit of atomic energy is named, and the Hartree–Fock method of approximating n-body wavefunctions Sir John Lennard-Jones, devisor

Ab initio quantum chemistry methods (2,538 words) [view diff] exact match in snippet view article find links to article

methods. In some cases, particularly for bond breaking processes, the Hartree–Fock method is inadequate and this single-determinant reference function is not

Density matrix (5,446 words) [view diff] exact match in snippet view article find links to article

usual starting point when building the Slater determinant in the Hartree–Fock method. If there are N {\displaystyle N} electrons filling the N {\displaystyle