Statements (19)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
computational chemistry method
|
| gptkbp:appliesTo |
molecules with near-degenerate states
|
| gptkbp:developedBy |
1960s
|
| gptkbp:generalizes |
gptkb:Hartree-Fock_method
|
| gptkbp:handles |
static electron correlation
|
| https://www.w3.org/2000/01/rdf-schema#label |
MCSCF
|
| gptkbp:importantFor |
bond breaking
excited states transition states |
| gptkbp:optimizedFor |
orbitals and configuration coefficients
|
| gptkbp:relatedTo |
CASSCF
CI (Configuration Interaction) |
| gptkbp:standsFor |
gptkb:Multi-Configurational_Self-Consistent_Field
|
| gptkbp:usedFor |
electronic structure calculations
|
| gptkbp:usedIn |
quantum chemistry
|
| gptkbp:uses |
multiple electronic configurations
|
| gptkbp:bfsParent |
gptkb:GAMESS
gptkb:Multi-configurational_self-consistent_field |
| gptkbp:bfsLayer |
7
|