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.
Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations
Rent:
Rent this article for
USD
10.1063/1.3211119
/content/aip/journal/jcp/131/11/10.1063/1.3211119
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/11/10.1063/1.3211119

Figures

Image of FIG. 1.
FIG. 1.

Structure of the test system. and . The bond length of the leftmost FH molecule is varied.

Image of FIG. 2.
FIG. 2.

System-size dependence of user CPU time (min) for DC and conventional CCSD(T) calculations of polyene chains at the 6-31G level with . An Intel Pentium4/3.8 GHz processor was used.

Image of FIG. 3.
FIG. 3.

Potential energy curves of (a) the cluster with respect to shown in Fig. 1 and (b) the FH molecule with respect to the H–F distance.

Image of FIG. 4.
FIG. 4.

Relative energy curves of the cluster with respect to shown in Fig. 1. The solid line represents the total energy and the dashed line represents the energy corresponding to the dissociating subsystem .

Tables

Generic image for table
Table I.

Correlation buffer-size dependence of DC-CCSD and DC-CCSD(T) energies (in hartree) of the polyene chain at the level. and terms in the (T) correction are given together. Energy deviations from conventional results are shown in parentheses in millihartree. Conventional and DC-HF energies are −769.985 688 and −769.984 658, where the difference is mhartree.

Generic image for table
Table II.

DC and conventional CCSD(T) energies (in hartree) of polyene chains at the level with . Energy deviations from conventional CCSD(T) results are shown in parentheses in millihartree.

Generic image for table
Table III.

System-size dependence of user CPU time (min) for DC and conventional CCSD(T) calculations of polyene chains at the 6-31G and levels with .

Generic image for table
Table IV.

Subsystem energy differences (in hartree) of system between and 0.970 Å.

Generic image for table
Table V.

Partitioning and dependences of the DC-CCSD(T) correlation energies (in hartree) of polyene chain at the level with . Energy deviations from conventional CCSD(T) results are shown in parentheses in millihartree.

Loading

Article metrics loading...

/content/aip/journal/jcp/131/11/10.1063/1.3211119
2009-09-18
2014-04-18
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/11/10.1063/1.3211119
10.1063/1.3211119
SEARCH_EXPAND_ITEM