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.
Basis set dependence of higher-order correlation effects in π-type interactions
Rent:
Rent this article for
USD
10.1063/1.3671950
/content/aip/journal/jcp/136/1/10.1063/1.3671950
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/1/10.1063/1.3671950

Figures

Image of FIG. 1.
FIG. 1.

(a)–(c) Three dimer configurations adopted in this study and the parameters used to characterize the separation between fragments.

Image of FIG. 2.
FIG. 2.

Representative potential energy curves for (a) the X configuration of (PCCP)2, (b) the PD configuration of (HCCCCH)2, and (c) the T configuration of (P2)2.

Image of FIG. 3.
FIG. 3.

Representative higher-order correlation corrections (top and middle) and deviations from the CBS limit (bottom) associated with select basis sets for (a) the X configuration of (PCCP)2, (b) the PD configuration of (HCCCCH)2, and (c) the T configuration of (P2)2.

Image of FIG. 4.
FIG. 4.

Mean (top) and maximum (bottom) absolute deviations from the CBS limit higher-order correlation corrections for the X, PD, and T configurations of the homogeneous dimers of HCCH (a), HCCCCH (b), NCCN (c), P2 (d), and PCCP (e). The CCSD deviations are shown below the x-axis for clarity (i.e., as −MAD and −MAX ).

Image of FIG. 5.
FIG. 5.

Effect of CP corrections on the deviations from the CBS limit higher-order correlation effects with select basis sets for (a) the X configuration of (PCCP)2, (b) the PD configuration of (HCCCCH)2, and (c) the T configuration of (P2)2.

Tables

Generic image for table
Table I.

Number of basis functions associated with each basis set for different atom types.

Generic image for table
Table II.

MP2, CCSD, and CCSD(T) CBS limit interaction energies (E int in kcal mol−1) and intermolecular distances (R in Å) associated with the lowest energy point on each CBS curve.

Generic image for table
Table III.

Comparison of aQZ interaction energies and higher-order correlation effects (in kcal mol−1) to CBS values at the lowest energy point on the CCSD(T) CBS curve (R in Å).

Generic image for table
Table IV.

Overall mean absolute and maximum absolute deviations (MAD and MAX in kcal mol−1) from the estimated CBS limit higher-order correlation corrections for all three configurations of all five dimers, where values in parentheses do not include (P2)2 and (PCCP)2.

Loading

Article metrics loading...

/content/aip/journal/jcp/136/1/10.1063/1.3671950
2012-01-03
2014-04-17
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Basis set dependence of higher-order correlation effects in π-type interactions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/1/10.1063/1.3671950
10.1063/1.3671950
SEARCH_EXPAND_ITEM