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Accurate dipole polarizabilities for water clusters at the coupled-cluster level of theory and benchmarking of various density functionals
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10.1063/1.3263604
/content/aip/journal/jcp/131/21/10.1063/1.3263604
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/21/10.1063/1.3263604

Figures

Image of FIG. 1.
FIG. 1.

Isotropic polarizabilities with the aug-cc-pVDZ basis set for various correlation methods for the water monomer and dimer. All correlated calculations use the frozen core approximation.

Image of FIG. 2.
FIG. 2.

Basis set convergence at the SCF, CCSD, and CCSDT (frozen core) levels of theory for the monomer. The triply augmented series are indistinguishable from the doubly augmented series.

Image of FIG. 3.
FIG. 3.

Evaluation of the Pople family of basis sets for the polarizability of water clusters with the PBE0 functional.

Image of FIG. 4.
FIG. 4.

Evaluation of the Sadlej family of basis sets for the polarizability of water clusters with the PBE0 functional.

Image of FIG. 5.
FIG. 5.

Evaluation of the Dunning series of basis sets for the polarizability of water clusters with the PBE0 functional.

Image of FIG. 6.
FIG. 6.

Isotropic polarizabilities of various isomers of water clusters at the CCSD/aug-cc-pVDZ (frozen core) level of theory.

Image of FIG. 7.
FIG. 7.

Errors (with respect to CCSD) in the isotropic polarizability per molecule for a number of density functionals with the aug-cc-pVDZ basis set.

Image of FIG. 8.
FIG. 8.

Errors (with respect to CCSD) in the anisotropic polarizability per molecule for a number of density functionals with the aug-cc-pVDZ basis set.

Tables

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Table I.

Labeling scheme for clusters with multiple isomers. .

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Table II.

Static dipole polarizabilities of the water monomer and the dimer. The isotropic and anisotropic components are reported for aug-cc-pVDZ (DZ) and aug-cc-pVTZ (TZ) basis sets using a variety of methods. The MP2 and CCSD(T) results are, by necessity, orbital relaxed; all other results use the response formalism.

Generic image for table
Table III.

Comparison of the water monomer polarizabilities at the SCF, CCSD, and CCSDT levels of theory with the Dunning family of basis sets.

Generic image for table
Table IV.

Basis set dependence of the polarizabilities of small water clusters at the CCSD level of theory.

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/content/aip/journal/jcp/131/21/10.1063/1.3263604
2009-12-02
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/21/10.1063/1.3263604
10.1063/1.3263604
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