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Explicitly correlated multireference configuration interaction with multiple reference functions: Avoided crossings and conical intersections
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10.1063/1.3587632
/content/aip/journal/jcp/134/18/10.1063/1.3587632
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/18/10.1063/1.3587632

Figures

Image of FIG. 1.
FIG. 1.

The global potential energy curves of LiF computed by CASSCF (grey) and MRCI-F12b (black) with VQZ. The rectangle indicates the region expanded in Fig. 2.

Image of FIG. 2.
FIG. 2.

The potential energy curves of LiF computed by MRCI and MRCI-F12b with the VDZ (blue), VTZ (purple), and VQZ (red) basis sets. Dotted lines in the left panel are the results from MRCI-F12b/VQZ. Dotted blue lines with open circles in the right panel are the results from MRCI-F12/VDZ without the singles correction.

Image of FIG. 3.
FIG. 3.

PESs of low-lying singlet A′ states of ozone computed by MRCI+Q (the left panel) and MRCI-F12b+Q (the right panel). One dimensional cuts are made at one R 1 = 2.4 and ∠OOO = 116.8. The aug-cc-pVDZ (blue), aug-cc-pVTZ (purple), and aug-cc-pVQZ (red) basis sets are used. Dotted lines in the left panel are those computed by MRCI-F12b+Q with aug-cc-pVQZ.

Image of FIG. 4.
FIG. 4.

PESs of excited states of ozone computed by MRCI-F12b using the CASSCF (open circles) and the rotated (full circles) reference functions. The aug-cc-pVDZ basis set is used.

Image of FIG. 5.
FIG. 5.

One-dimensional cut of the ground and first excited A′ PES of the H2 +OH reaction computed by MRCI-F12b+Q with aug-cc-pVQZ. The rectangle indicates the region expanded in Fig. 6.

Image of FIG. 6.
FIG. 6.

Expanded view of the one-dimensional cut of H2 + OH PES with a conical intersections in C s symmetry, computed by MRCI+Q and MRCI-F12b+Q. The aug-cc-pVDZ (blue), aug-cc-pVTZ (purple), and aug-cc-pVQZ (red) basis sets are used. Dotted lines in the left panel are those computed by MRCI-F12b+Q with aug-cc-pVQZ.

Tables

Generic image for table
Table I.

The effect of singles corrections to the singlet-triplet separation of CH2 and the dissociation energy of ozone in kcal/mol. ΔE S denotes the singles corrections to the energy differences. The geometries have been optimized for each method and basis set.

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/content/aip/journal/jcp/134/18/10.1063/1.3587632
2011-05-10
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Explicitly correlated multireference configuration interaction with multiple reference functions: Avoided crossings and conical intersections
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/18/10.1063/1.3587632
10.1063/1.3587632
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