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Coupled-cluster dynamic polarizabilities including triple excitations
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10.1063/1.2929840
/content/aip/journal/jcp/128/22/10.1063/1.2929840
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/22/10.1063/1.2929840

Figures

Image of FIG. 1.
FIG. 1.

The basis set dependence of static polarizabilities of neon calculated by using CCSD, CC3, and CCSDT. The aug-cc-pVDZ (aug in the key) and d-aug-cc-pVNZ (d-aug in the key) were employed. The nearly horizontal line represents the d-aug-cc-pVNZ series. In both cases, the method dependence is nominal compared to the basis set dependence.

Image of FIG. 2.
FIG. 2.

Method and basis set dependence of both the parallel and perpendicular components of the static polarizability tensor of HF. CC3 and CCSDT are indistinguishable for the perpendicular component. The CC3/aug-cc-pV5Z and CC3/d-aug-cc-pV5Z data are from Ref. 29.

Image of FIG. 3.
FIG. 3.

Frequency dependence of both the parallel and perpendicular components of the polarizability of CO using the CCSD, CC3, and CCSDT methods with the aug-cc-pVTZ basis set.

Image of FIG. 4.
FIG. 4.

Basis set dependence of both the parallel and perpendicular components of the static polarizability of CO using the CCSD, CC3, and CCSDT methods.

Image of FIG. 5.
FIG. 5.

Basis set dependence of both the parallel and perpendicular components of the static polarizability of CN with CCSD and CCSDT. Only the parallel component is sensitive to the method and basis set, and much more so to the basis set than the method.

Image of FIG. 6.
FIG. 6.

Basis set dependence of both the parallel and perpendicular components of the static polarizability of with CCSD and CCSDT.

Tables

Generic image for table
Table I.

Basis set dependence of static dipole polarizabilities of and dynamic polarizabilities using the aug-cc-pVQZ basis set. Calculations at the PS(T) level of theory used and the CR-EOMCCSD(T) approximation (see text for details). Data for CC3/aug-cc-pVQZ is from Ref. 9. The CCSDT/d-aug-cc-pVQZ calculation was not performed.

Generic image for table
Table II.

Comparison of frequency-dependent dipole polarizabilities of CO with the aug-cc-pVDZ basis set obtained with the approach employing two approximate triples methods and the correction due to full triples, together with the CCSD, CC3, and CCSDT results.

Generic image for table
Table III.

Comparison of frequency-dependent dipole polarizabilities of open-shell systems at the CCSD and CCSDT levels of theory using UHF and ROHF references. All results are for the d-aug-cc-pVDZ basis set.

Generic image for table
Table IV.

Frequency-dependent dipole polarizabilities of using various methods employing a ROHF reference. The aug-cc-pVTZ basis set was used in the calculations.

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/content/aip/journal/jcp/128/22/10.1063/1.2929840
2008-06-10
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Coupled-cluster dynamic polarizabilities including triple excitations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/22/10.1063/1.2929840
10.1063/1.2929840
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