Statements (23)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
quantum chemistry method
|
| gptkbp:alternativeTo |
CASPT2
|
| gptkbp:appliesTo |
quantum chemistry software
molecular electronic structure calculations |
| gptkbp:category |
multireference perturbation theory
|
| gptkbp:developedBy |
C. Angeli
J.-P. Malrieu R. Cimiraglia S. Evangelisti T. Leininger |
| gptkbp:feature |
intruder-state free
robust for excited states size-consistent |
| https://www.w3.org/2000/01/rdf-schema#label |
NEVPT2
|
| gptkbp:input |
CASSCF reference wavefunction
|
| gptkbp:order |
second-order perturbation theory
|
| gptkbp:publicationYear |
2001
|
| gptkbp:publishedIn |
gptkb:Journal_of_Chemical_Physics
|
| gptkbp:relatedTo |
CASPT2
|
| gptkbp:standsFor |
N-electron valence state perturbation theory
|
| gptkbp:usedFor |
computing electronic structure
|
| gptkbp:bfsParent |
gptkb:CASPT
|
| gptkbp:bfsLayer |
8
|