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Breaking bonds with the left eigenstate completely renormalized coupled-cluster method
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10.1063/1.2778419
/content/aip/journal/jcp/127/17/10.1063/1.2778419
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/17/10.1063/1.2778419

Figures

Image of FIG. 1.
FIG. 1.
Image of FIG. 2.
FIG. 2.
Image of FIG. 3.
FIG. 3.

(Color online) The top chart is CCL compared with FCI energies at various double bond distances. The bottom chart shows the errors (in millihartrees) of the CCL (connected blue rhombuses), CCSD (black dashes), CCSD(T) (black crosses), and CR-CCSD(T) (black triangles) methods.

Image of FIG. 4.
FIG. 4.

(Color online) Three-dimensional plots of HOMO-1, HOMO, LUMO, and of at various double bond distances.

Image of FIG. 5.
FIG. 5.

The CCSD amplitudes at various bond distances, where 16 and 17 are the HOMO and LUMO, respectively.

Image of FIG. 6.
FIG. 6.

The FCI natural orbital occupation numbers (NOONs) of the 15th–18th natural orbitals of at various bond distances.

Tables

Generic image for table
Table I.

Standard deviation (in millihartrees) of the errors of the CCL, CCSD, CCSD(T), and CR-CCSD(T) methods.

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/content/aip/journal/jcp/127/17/10.1063/1.2778419
2007-11-06
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Breaking bonds with the left eigenstate completely renormalized coupled-cluster method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/17/10.1063/1.2778419
10.1063/1.2778419
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