1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Quasi-variational coupled cluster theory
Rent:
Rent this article for
USD
10.1063/1.3680560
/content/aip/journal/jcp/136/5/10.1063/1.3680560
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/5/10.1063/1.3680560

Figures

Image of FIG. 1.
FIG. 1.

Calculated potential energy curves for the abstraction of a single hydrogen atom from CH4 with the cc-pVDZ basis set.

Image of FIG. 2.
FIG. 2.

Calculated dipole moment curves against bond length for CuF with a good approximation to basis set I of Ref. 64.

Image of FIG. 3.
FIG. 3.

Calculated potential energy curves for the H8 model system with the STO-3G basis set.

Image of FIG. 4.
FIG. 4.

Calculated potential energy curves for the H8 model system with the cc-pVTZ basis set.

Image of FIG. 5.
FIG. 5.

Calculated potential energy curves for N2 with the STO-3G basis set.

Image of FIG. 6.
FIG. 6.

Calculated potential energy curves for N2 with the cc-pVQZ basis set.

Image of FIG. 7.
FIG. 7.

Calculated potential energy curves for C2 with the STO-3G basis set.

Image of FIG. 8.
FIG. 8.

Calculated potential energy curves for C2 with the aug-cc-pVQZ basis set.

Image of FIG. 9.
FIG. 9.

Energies of the H4 system as a function of θ, with R fixed at 1.738 Å, with the cc-pVDZ basis set.

Image of FIG. 10.
FIG. 10.

Energies of the H4 system as a function of θ, with R fixed at 1.738 Å, with the cc-pVQZ basis set.

Tables

Generic image for table
Table I.

Linked contributions to VCCD, where , and where and label the two spinorbitals occupied and unoccupied in the reference wavefunction, respectively.

Generic image for table
Table II.

Comparison of the valence-shell correlation energies (in milliHartrees, mE h ) of some singlet-state atoms. All calculations were performed with the aug-cc-pVQZ basis.

Generic image for table
Table III.

Calculated barrier heights (in milliHartrees, mE h ) with the cc-pVTZ basis.

Generic image for table
Table IV.

Comparison of equilibrium bond lengths and spectroscopic constants for some diatomic molecules. Basis set: cc-pVQZ, with correlation energy x −3-extrapolated using cc-pVTZ and cc-pVQZ.

Generic image for table
Table V.

Errors relative to FCI (in milliHartrees, mE h ) for a selection of bond lengths (in angstroms) for N2 with the cc-pVDZ basis set (d functions omitted). The FCI energies are quoted (in Hartrees) for completeness.

Loading

Article metrics loading...

/content/aip/journal/jcp/136/5/10.1063/1.3680560
2012-02-06
2014-04-17
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quasi-variational coupled cluster theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/5/10.1063/1.3680560
10.1063/1.3680560
SEARCH_EXPAND_ITEM