Statements (20)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
computational chemistry method
|
| gptkbp:accuracy |
higher than Hartree-Fock
|
| gptkbp:application |
molecular electronic structure calculations
|
| gptkbp:approximate |
electron correlation
|
| gptkbp:basisFor |
wave function theory
|
| gptkbp:contrastsWith |
gptkb:Hartree-Fock_method
|
| gptkbp:developedBy |
gptkb:Hartree-Fock_method
|
| gptkbp:field |
quantum chemistry
|
| https://www.w3.org/2000/01/rdf-schema#label |
post-Hartree-Fock methods
|
| gptkbp:include |
gptkb:Møller–Plesset_perturbation_theory
configuration interaction coupled cluster theory multi-configurational self-consistent field |
| gptkbp:purpose |
improve upon Hartree-Fock theory
|
| gptkbp:requires |
greater computational resources
|
| gptkbp:usedFor |
calculating reaction energies
predicting molecular properties studying excited states |
| gptkbp:bfsParent |
gptkb:density_functional_theory
|
| gptkbp:bfsLayer |
5
|