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A generalization of the state-specific complete-active-space coupled-cluster method for calculating electronic excited states
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10.1063/1.2828548
/content/aip/journal/jcp/128/7/10.1063/1.2828548
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/7/10.1063/1.2828548

Figures

Image of FIG. 1.
FIG. 1.

A pair of degenerate (symmetrical) open-shell determinants coupled to either the singlet or the triplet state.

Image of FIG. 2.
FIG. 2.

A pair of degenerate (symmetrical) closed-shell determinants coupled according to different orbital-momentum values.

Image of FIG. 3.
FIG. 3.

A scheme describing the general algorithm of the XCASCCSD method.

Image of FIG. 4.
FIG. 4.

Coupling between degenerate (symmetrical) excited configurations corresponding to different excitation levels with respect to the formal reference (the case when the formal reference is one of the degenerate configurations).

Tables

Generic image for table
Table I.

Total electronic energies for the ground and two excited and states of the FH molecule calculated with different methods in the DZV basis set. The full CI energies are given in hartrees as , whereas the energies of other methods are given in mhartrees as a difference from the full CI result. The internuclear distance is given in bohrs.

Generic image for table
Table II.

The total electronic energies for the excited and states of the FH molecule calculated with different methods and with the DZV basis set. The full CI energies are in hartrees as , whereas the energies of other methods are in mhartrees as a difference from the full CI results. The internuclear distance is in bohrs.

Generic image for table
Table III.

NPE (first row) and the maximal absolute deviation (second row) in mhartrees for the PESs of the five states of the FH molecule.

Generic image for table
Table IV.

Normalized overlaps between the reference-subspace component of the CAS(2, 2)CISD wave function and the corresponding component of the XCASCCSD wave function, . The results are given for the excited state of the FH molecule. The distance is in bohrs. corresponds to the point where the most dominant determinant changes.

Generic image for table
Table V.

Total electronic energies of the ground and two excited and states of the molecule calculated with different methods and with the basis set. The full CI energies are in hartrees as , whereas the energies of other methods are in mhartrees as differences from the full CI results. The internuclear distance is in Å. All the data except the XCASCCSD results are taken from Ref. 73.

Generic image for table
Table VI.

NPE (first row) and the maximal absolute deviation (second row) in mhartrees for the PESs of the three electronic states of the molecule.

Generic image for table
Table VII.

Normalized overlaps between the reference-subspace component of the CAS(6, 7)CISD wave function and the corresponding component of the XCASCCSD wave function, . The results are for the ground state of the molecule. The distance is in Å.

Generic image for table
Table VIII.

Total electronic energies (first row) and vertical excitation energies (second row) for the ground and excited , , , , and states of formaldehyde calculated with different methods and with the cc-pVTZ basis set. Two lowest occupied and two highest virtual orbitals were frozen in the calculations. The experimental equilibrium geometry was used (Ref. 86). The electronic energies are given in hartrees and the vertical excitation energies in eV.

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/content/aip/journal/jcp/128/7/10.1063/1.2828548
2008-02-15
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A generalization of the state-specific complete-active-space coupled-cluster method for calculating electronic excited states
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/7/10.1063/1.2828548
10.1063/1.2828548
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