Multi-Configurational Self-Consistent Field
GPTKB entity
Statements (23)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
quantum chemistry method
|
| gptkbp:abbreviation |
gptkb:MCSCF
|
| gptkbp:appliesTo |
photochemistry
transition metal complexes bond breaking processes |
| gptkbp:basisFor |
multi-reference configuration interaction
multi-reference perturbation theory |
| gptkbp:developedBy |
systems with near-degenerate electronic states
|
| gptkbp:generalizes |
gptkb:Hartree-Fock_method
|
| gptkbp:handles |
static electron correlation
|
| https://www.w3.org/2000/01/rdf-schema#label |
Multi-Configurational Self-Consistent Field
|
| gptkbp:implementedIn |
gptkb:GAMESS
gptkb:Gaussian gptkb:ORCA MOLCAS |
| gptkbp:optimizedFor |
orbitals and configuration coefficients simultaneously
|
| gptkbp:relatedTo |
gptkb:RASSCF
CASSCF |
| gptkbp:usedFor |
electronic structure calculations
|
| gptkbp:usedIn |
computational chemistry
|
| gptkbp:uses |
linear combination of configuration state functions
|
| gptkbp:bfsParent |
gptkb:Configuration_Interaction
|
| gptkbp:bfsLayer |
7
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