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gptkbp:instanceOf
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computational chemistry method
quantum chemistry method
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gptkbp:alternativeTo
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gptkb:Density_Functional_Theory
gptkb:Møller–Plesset_perturbation_theory
gptkb:Configuration_Interaction
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gptkbp:appliesTo
|
solids
atoms
molecules
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gptkbp:assumes
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independent particle approximation
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gptkbp:basisFor
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gptkb:Møller–Plesset_perturbation_theory
gptkb:Configuration_Interaction
gptkb:Coupled_Cluster_theory
gptkb:Multi-configurational_self-consistent_field
gptkb:post-Hartree-Fock_methods
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gptkbp:category
|
ab initio method
|
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gptkbp:complexity
|
O(N^4)
|
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gptkbp:developedBy
|
1920s
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gptkbp:estimatedCost
|
many-electron wavefunction
|
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gptkbp:extendsTo
|
gptkb:Generalized_Hartree-Fock
gptkb:Restricted_Hartree-Fock
gptkb:Unrestricted_Hartree-Fock
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gptkbp:firstPublished
|
1928
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gptkbp:generalizes
|
gptkb:Hartree_method
|
|
https://www.w3.org/2000/01/rdf-schema#label
|
Hartree-Fock method
|
|
gptkbp:ignores
|
electron correlation
|
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gptkbp:implementedIn
|
gptkb:GAMESS
gptkb:NWChem
gptkb:ORCA
gptkb:Gaussian_software
|
|
gptkbp:limitation
|
does not account for dynamic electron correlation
not accurate for strongly correlated systems
not accurate for transition metals
overestimates total energy
|
|
gptkbp:namedAfter
|
gptkb:Douglas_Hartree
gptkb:Vladimir_Fock
|
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gptkbp:relatedTo
|
gptkb:Slater_determinant
gptkb:Roothaan_equations
gptkb:Fock_operator
|
|
gptkbp:requires
|
basis set
|
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gptkbp:solvedBy
|
gptkb:Fock_equations
|
|
gptkbp:usedFor
|
approximate solution of the Schrödinger equation
|
|
gptkbp:usedIn
|
computational physics
quantum chemistry
|
|
gptkbp:uses
|
gptkb:Slater_determinant
self-consistent field approach
|
|
gptkbp:yield
|
molecular orbitals
total electronic energy
|
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gptkbp:bfsParent
|
gptkb:density_functional_theory
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gptkbp:bfsLayer
|
5
|