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Application of state-specific multireference Møller–Plesset perturbation theory to nonsinglet states
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10.1063/1.3043364
/content/aip/journal/jcp/130/1/10.1063/1.3043364
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/1/10.1063/1.3043364

Figures

Image of FIG. 1.
FIG. 1.

Plot of low-lying electronic states ( and and ) of LiH molecule using cc-pVTZ basis.

Tables

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Table I.

Energy differences (mH) with respect to FCI for various methods for LiH using cc-pVTZ basis (Ref. 52).

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Table II.

Energy differences (mH) with respect to FCI for various methods for nonsinglet states of using DZP basis (Ref. 49). [Note: corresponds to the ground state H–H bond length and N–H bond at about .]

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Table III.

Energy differences (mH) with respect to FCI for various methods for the ground state, ( symmetry label) of planar radical.

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Table IV.

Spectroscopic constants for of NH and using (Ref. 56). in , in eV, and other quantities in . . Experiment: Reference 57.

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Table V.

Total state energies (a.u.) and the deviation from FCI values (mH) for ground state of using DZP basis (Ref. 19).

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Table VI.

Spectroscopic constants for the ground and excited states of using different basis sets (Ref. 56). in , in eV, and other quantities in . Experiment: 57; CAS: for SS-MRPT(MP) and MRMPPT; CAS: for various NEVPT.

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/content/aip/journal/jcp/130/1/10.1063/1.3043364
2009-01-05
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Application of state-specific multireference Møller–Plesset perturbation theory to nonsinglet states
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/1/10.1063/1.3043364
10.1063/1.3043364
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