Statements (21)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
computational chemistry method
|
| gptkbp:appliesTo |
molecules with strong electron correlation
|
| gptkbp:basedOn |
CASSCF
|
| gptkbp:category |
gptkb:perturbation_theory
quantum chemistry multireference methods |
| gptkbp:developedBy |
gptkb:Björn_O._Roos
gptkb:Lennart_G._M._Pettersson gptkb:Per_Åke_Malmqvist |
| gptkbp:fullName |
gptkb:Complete_Active_Space_with_Second-order_Perturbation_Theory
|
| https://www.w3.org/2000/01/rdf-schema#label |
CASPT
|
| gptkbp:implementedIn |
gptkb:ORCA
gptkb:Molcas gptkb:OpenMolcas |
| gptkbp:introducedIn |
1990
|
| gptkbp:publishedIn |
gptkb:Journal_of_Physical_Chemistry
|
| gptkbp:relatedTo |
gptkb:MRCI
gptkb:NEVPT2 |
| gptkbp:usedFor |
electronic structure calculations
|
| gptkbp:bfsParent |
gptkb:Port_of_Sept-Îles_Authority
|
| gptkbp:bfsLayer |
7
|