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gptkbp:instanceOf
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computational chemistry method
quantum chemistry method
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gptkbp:appliesTo
|
solids
atoms
molecules
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gptkbp:basedOn
|
gptkb:mean-field_theory
|
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gptkbp:basisFor
|
self-consistent field (SCF) approach
|
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gptkbp:category
|
ab initio method
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gptkbp:developedBy
|
1920s
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gptkbp:estimatedCost
|
many-electron wavefunction
|
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gptkbp:generalizes
|
gptkb:unrestricted_Hartree-Fock
gptkb:restricted_Hartree-Fock
generalized Hartree-Fock
|
|
https://www.w3.org/2000/01/rdf-schema#label
|
Hartree-Fock methods
|
|
gptkbp:implementedIn
|
gptkb:GAMESS
gptkb:NWChem
gptkb:ORCA
gptkb:Gaussian_software
|
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gptkbp:improves
|
gptkb:post-Hartree-Fock_methods
|
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gptkbp:limitation
|
neglects electron correlation
|
|
gptkbp:namedAfter
|
gptkb:Douglas_Hartree
gptkb:Vladimir_Fock
|
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gptkbp:output
|
electron density
molecular orbitals
total electronic energy
|
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gptkbp:relatedTo
|
gptkb:Møller–Plesset_perturbation_theory
gptkb:density_functional_theory
configuration interaction
coupled cluster theory
|
|
gptkbp:usedFor
|
approximate solution of the Schrödinger equation
|
|
gptkbp:uses
|
gptkb:Slater_determinant
|
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gptkbp:bfsParent
|
gptkb:DipRCO
|
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gptkbp:bfsLayer
|
8
|