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Multireference composite approaches for the accurate study of ground and excited electronic states: C2, N2, and O2
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10.1063/1.3514031
/content/aip/journal/jcp/134/3/10.1063/1.3514031
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/3/10.1063/1.3514031

Figures

Image of FIG. 1.
FIG. 1.

The errors relative to FCI of different MRPT2 methods shifted by subtracting minimal values for the (a) X 1Σg +, (b) B 1Δg, and (c) B 1Σg + states of C2.

Image of FIG. 2.
FIG. 2.

The errors with respect to FCI of different MRCI methods shifted by subtracting minimal values for the (a) X 1Σg +, (b) B 1Δg, and (c) B 1Σg + states of C2.

Image of FIG. 3.
FIG. 3.

The errors shifted by subtracting 4.706 kcal mol−1 of the MR-ccCA-P energies with respect to icMRCI+Q-based composite method.

Tables

Generic image for table
Table I.

Nonparallelity errors (kcal mol−1) of CASSCF and MRPT2 relative to FCI (Ref. 35) for the potential energy curves of three low-lying states of C2.

Generic image for table
Table II.

Nonparallelity errors (kcal mol−1) of MRCI and MRCC relative to FCI (Ref. 35) for the potential energy curves of three low-lying states of C2.

Generic image for table
Table III.

Deviations of calculated spectroscopic constants r e (Å), ω e (cm−1), D e (kcal mol−1), and T e (cm−1) of the ground and excited states of C2 relative to experimental data.

Generic image for table
Table IV.

Deviations of MR-ccCA predicted spectroscopic constants r e (Å), ω e (cm−1), D e (kcal mol−1), and T e (cm−1) of the ground and excited states of C2 relative to experimental data.

Generic image for table
Table V.

The mean absolute deviations of the equilibrium bond lengths r e (Å), harmonic frequencies ω e (cm−1), term values T e (cm−1), and dissociation energies D e (kcal mol−1) for the ground and valence excited states of C2, N2, and O2.

Generic image for table
Table VI.

The mean signed deviations of the equilibrium bond lengths r e (Å), harmonic frequencies ω e (cm−1), term values T e (cm−1), and dissociation energies D e (kcal mol−1) for the ground and valence excited states of C2, N2, and O2.

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/content/aip/journal/jcp/134/3/10.1063/1.3514031
2011-01-18
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Multireference composite approaches for the accurate study of ground and excited electronic states: C2, N2, and O2
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/3/10.1063/1.3514031
10.1063/1.3514031
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