frozen orbital approximation
GPTKB entity
Statements (13)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
quantum chemistry approximation
|
| gptkbp:appliesTo |
excited state calculations
|
| gptkbp:assumes |
orbitals remain unchanged during excitation
|
| gptkbp:contrastsWith |
relaxed orbital approximation
|
| https://www.w3.org/2000/01/rdf-schema#label |
frozen orbital approximation
|
| gptkbp:ignores |
orbital relaxation
|
| gptkbp:reduces |
computational cost
|
| gptkbp:usedIn |
computational chemistry
quantum chemistry configuration interaction methods coupled cluster methods |
| gptkbp:bfsParent |
gptkb:Koopmans'_theorem
|
| gptkbp:bfsLayer |
6
|