Complete Active Space with Second-order Perturbation Theory
GPTKB entity
Statements (25)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
quantum chemistry method
|
| gptkbp:abbreviation |
CASPT2
|
| gptkbp:appliesTo |
systems with strong electron correlation
|
| gptkbp:basedOn |
Complete Active Space Self-Consistent Field
|
| gptkbp:category |
gptkb:post-Hartree–Fock_method
multireference method |
| gptkbp:computes |
dynamic electron correlation
|
| gptkbp:developedBy |
gptkb:Björn_O._Roos
gptkb:Per_Åke_Malmqvist Bertil O. Roos |
| gptkbp:firstPublished |
1990
|
| https://www.w3.org/2000/01/rdf-schema#label |
Complete Active Space with Second-order Perturbation Theory
|
| gptkbp:implementedIn |
gptkb:ORCA
gptkb:OpenMolcas MOLCAS |
| gptkbp:improves_upon |
CASSCF
|
| gptkbp:relatedTo |
gptkb:MP2
gptkb:MRCI gptkb:NEVPT2 |
| gptkbp:used_in |
computational chemistry
theoretical chemistry |
| gptkbp:usedFor |
electronic structure calculations
|
| gptkbp:uses |
second-order perturbation theory
|
| gptkbp:bfsParent |
gptkb:CASPT
|
| gptkbp:bfsLayer |
8
|