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Excited states in the multireference state-specific coupled-cluster theory with the complete active space reference
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10.1063/1.2190221
/content/aip/journal/jcp/124/18/10.1063/1.2190221
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/18/10.1063/1.2190221
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Tables

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Table I.

Occupation numbers of natural orbitals for the and excited singlet states of the water molecule obtained by different methods. Occupation numbers of singly occupied orbitals are underlined. The DZV basis set was used in the calculations.

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Table II.

Comparison of total FCI energies (in a.u.) and energy differences (in mhartrees) with respect to FCI of energies obtained using various methods including our method for two lowest excited singlet and triplet states of the and symetries of the water molecule. The DZV basis set was used in the calculations. The singlet-triplet splitting is shown in eV.

Generic image for table
Table III.

Occupation numbers of natural orbitals for the and excited singlet states of the water molecule obtained by different methods. Occupation numbers of singly occupied orbitals are underlined. The DZV basis set was used in the calculations.

Generic image for table
Table IV.

Comparison of total FCI energies (in a.u.) and energy differences (in mhartrees) with respect to FCI of energies obtained using various methods including our method for two lowest excited singlet and triplet states of the and symetries of the water molecule. The DZV basis set was used in the calculations. The singlet-triplet splitting is shown in eV.

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/content/aip/journal/jcp/124/18/10.1063/1.2190221
2006-05-08
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Excited states in the multireference state-specific coupled-cluster theory with the complete active space reference
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/18/10.1063/1.2190221
10.1063/1.2190221
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