|
gptkbp:instanceOf
|
basis set
|
|
gptkbp:augmentedVersion
|
aug-cc-pVnZ
|
|
gptkbp:augmentedWith
|
diffuse functions
|
|
gptkbp:basisFunctionType
|
Gaussian-type orbitals
|
|
gptkbp:basisSetFamily
|
correlation-consistent basis sets
|
|
gptkbp:developedBy
|
gptkb:Thom_H._Dunning_Jr.
|
|
gptkbp:firstPublished
|
1989
|
|
https://www.w3.org/2000/01/rdf-schema#label
|
Dunning basis sets
|
|
gptkbp:includes
|
gptkb:aug-cc-pV5Z
gptkb:aug-cc-pV6Z
gptkb:aug-cc-pVDZ
gptkb:aug-cc-pVTZ
gptkb:cc-pVDZ
gptkb:cc-pVTZ
aug-cc-pVQZ
cc-pV5Z
cc-pV6Z
cc-pVQZ
|
|
gptkbp:namedAfter
|
gptkb:Thom_H._Dunning_Jr.
|
|
gptkbp:notation
|
aug-cc-pVnZ
cc-pVnZ
|
|
gptkbp:optimizedFor
|
correlated wavefunction methods
|
|
gptkbp:publishedIn
|
gptkb:Journal_of_Chemical_Physics
|
|
gptkbp:systematicImprovement
|
hierarchical series
|
|
gptkbp:type
|
correlation-consistent basis sets
|
|
gptkbp:usedFor
|
gptkb:MP2
gptkb:post-Hartree-Fock_methods
gptkb:CCSD(T)
configuration interaction
ab initio calculations
accurate molecular property calculations
|
|
gptkbp:usedIn
|
quantum chemistry
|
|
gptkbp:bfsParent
|
gptkb:Thom_Dunning
|
|
gptkbp:bfsLayer
|
7
|