Unrestricted Hartree-Fock

GPTKB entity

Statements (13)
Predicate Object
gptkbp:instanceOf quantum chemistry method
gptkbp:abbreviation gptkb:UHF
gptkbp:allows different spatial orbitals for alpha and beta electrons
gptkbp:basisFor gptkb:Hartree-Fock_method
gptkbp:category self-consistent field method
gptkbp:contrastsWith gptkb:Restricted_Hartree-Fock
gptkbp:developedBy molecules with unpaired electrons
https://www.w3.org/2000/01/rdf-schema#label Unrestricted Hartree-Fock
gptkbp:suffersFrom spin contamination
gptkbp:used_in computational chemistry
gptkbp:usedFor open-shell systems
gptkbp:bfsParent gptkb:Hartree-Fock_method
gptkbp:bfsLayer 6