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Hybrid correlation models based on active-space partitioning: Seeking accurate ab initio methods for bond breaking
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10.1063/1.2222350
/content/aip/journal/jcp/125/5/10.1063/1.2222350
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/5/10.1063/1.2222350

Figures

Image of FIG. 1.
FIG. 1.

(a) The separation of the orbital space into four subspaces. (b) An example of our notation: ARRR-type excitation.

Image of FIG. 2.
FIG. 2.

Performance of the hybrid theories on the BH molecule in basis set.

Image of FIG. 3.
FIG. 3.

Performance of the hybrid theories on the molecule in basis set.

Image of FIG. 4.
FIG. 4.

Performance of the hybrid theories on the molecule in basis set.

Image of FIG. 5.
FIG. 5.

The average nonparallelity errors (NPE) in the basis set relative to FCI. M-I, M-II, T-I, and T-II denote MP2–CCSD(I), MP2–CCSD(II), TCEPA-CCSD(I), and TCEPA-CCSD(II), respectively.

Image of FIG. 6.
FIG. 6.

The root mean square (rms) errors of various spectroscopic constants in basis set relative to FCI. M-I, M-II, T-I, and T-II denote MP2-CCSD(I), MP2-CCSD(II), TCEPA-CCSD(I), and TCEPA-CCSD(II), respectively.

Tables

Generic image for table
Table I.

Nonparallelity errors in hartree computed in the basis set.

Generic image for table
Table II.

Spectroscopic constants of , , and BH computed using different methods in the basis set.

Generic image for table
Table III.

Spectroscopic constants of , , and HF computed using different methods in the basis set.

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/content/aip/journal/jcp/125/5/10.1063/1.2222350
2006-08-04
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Hybrid correlation models based on active-space partitioning: Seeking accurate O(N5)ab initio methods for bond breaking
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/5/10.1063/1.2222350
10.1063/1.2222350
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