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Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy
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10.1063/1.2883974
/content/aip/journal/jcp/128/12/10.1063/1.2883974
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/12/10.1063/1.2883974

Figures

Image of FIG. 1.
FIG. 1.

Orientations for (a) the sandwich benzene dimer and (b) the methane dimer.

Image of FIG. 2.
FIG. 2.

Potential energy curves with the aug-cc-pVTZ basis set for the sandwich benzene dimer. Coupled-cluster methods estimated via an addition of the difference between MP2 and coupled-cluster correlation energies with the aug-cc-pVDZ basis set to the MP2/aug-cc-pVTZ energies. Energies are counterpoise corrected.

Image of FIG. 3.
FIG. 3.

Potential energy curves at the CBS limit for the methane dimer. Energies are counterpoise corrected.

Tables

Generic image for table
Table I.

CCSD(T) reaction energies and errors for other methods compared to CCSD(T), all evaluated with the cc-pVQZ basis set. All energies and errors in .

Generic image for table
Table II.

Experimental atomization energies and method errors all evaluated with the cc-pVQZ basis set. CCSD(T)/cc-pVQZ optimized structures. Energies and errors in .

Generic image for table
Table III.

Correlation methods in comparison to estimated CCSD(T) values. Energies in and distances in angstroms (Å).

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/content/aip/journal/jcp/128/12/10.1063/1.2883974
2008-03-31
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/12/10.1063/1.2883974
10.1063/1.2883974
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