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gptkbp:instanceOf
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computational chemistry method
quantum chemistry method
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gptkbp:alsoKnownAs
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self-consistent field 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
|
closed-shell systems
open-shell systems (with modifications)
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gptkbp:assumes
|
independent particle approximation
|
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gptkbp:basedOn
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gptkb:mean-field_theory
|
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gptkbp:basisFor
|
gptkb:post-Hartree-Fock_methods
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gptkbp:category
|
computational physics
quantum chemistry
theoretical chemistry
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gptkbp:computes
|
molecular orbitals
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gptkbp:developedBy
|
1920s
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gptkbp:extendsTo
|
gptkb:Generalized_Hartree-Fock
gptkb:Restricted_Hartree-Fock
gptkb:Unrestricted_Hartree-Fock
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gptkbp:form
|
gptkb:Fock_operator
|
|
https://www.w3.org/2000/01/rdf-schema#label
|
Hartree-Fock
|
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gptkbp:ignores
|
electron correlation
|
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gptkbp:implementedIn
|
gptkb:GAMESS
gptkb:NWChem
gptkb:ORCA
gptkb:Gaussian_software
|
|
gptkbp:limitation
|
computationally expensive for large systems
does not account for dynamic electron correlation
|
|
gptkbp:namedAfter
|
gptkb:Douglas_Hartree
gptkb:Vladimir_Fock
|
|
gptkbp:output
|
molecular orbitals
total electronic energy
orbital energies
|
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gptkbp:relatedTo
|
gptkb:Slater_determinant
gptkb:Roothaan_equations
gptkb:Fock_matrix
Coulomb interaction
exchange interaction
basis set
electron repulsion integrals
|
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gptkbp:requires
|
self-consistent field procedure
|
|
gptkbp:solvedBy
|
Schrödinger equation approximately
|
|
gptkbp:usedFor
|
approximating electronic structure of atoms
approximating electronic structure of molecules
|
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gptkbp:usedIn
|
computational chemistry research
quantum chemistry textbooks
|
|
gptkbp:yield
|
single Slater determinant wavefunction
|
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gptkbp:bfsParent
|
gptkb:Q-Chem
gptkb:NWChem
gptkb:VASP
gptkb:Gaussian_computational_chemistry_software
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gptkbp:bfsLayer
|
6
|