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Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: The formula for general active spaces and its applications for multibond breaking systems
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10.1063/1.2939014
/content/aip/journal/jcp/128/22/10.1063/1.2939014
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/22/10.1063/1.2939014

Figures

Image of FIG. 1.
FIG. 1.

Energy differences of various multireference methods with respect to the FCI energies for simultaneous bond breaking in .

Image of FIG. 2.
FIG. 2.

Energy differences of various multireference methods with respect to the FCI energies for bond breaking in .

Image of FIG. 3.
FIG. 3.

Energy differences of various multireference methods with respect to the FCI energies for bond breaking in .

Tables

Generic image for table
Table I.

Comparison of ground-state energies from CAS-BCCC4, MR-CISD, and CASPT2 with FCI values for simultaneous double bond dissociation in . FCI energies are in a.u. The values for CASPT2, MR-CISD and CAS-BCCC4 are the deviations with respect to FCI values in (mhartree). The bond angle is fixed at and .

Generic image for table
Table II.

Comparison of ground-state energies from CAS-BCCC4, MR-CISD, and CASPT2 with FCI values for bond dissociation in . FCI energies are in a.u. The values (in mH) for CASPT2, MR-CISD and CAS-BCCC4 are the deviations with respect to FCI values.

Generic image for table
Table III.

Comparison of ground-state energies from CASSCF, CAS-BCCC4, MR-CISD, and CASPT2 with FCI values for bond dissociation in . FCI energies are in a.u. The values (in mhartree) for CASSCF, CASPT2, MR-CISD, and CAS-BCCC4 are the deviations with respect to FCI values.

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/content/aip/journal/jcp/128/22/10.1063/1.2939014
2008-06-13
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: The formula for general active spaces and its applications for multibond breaking systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/22/10.1063/1.2939014
10.1063/1.2939014
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