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Efficient configuration selection scheme for vibrational second-order perturbation theory
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10.1063/1.2748774
/content/aip/journal/jcp/127/3/10.1063/1.2748774
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/3/10.1063/1.2748774

Figures

Image of FIG. 1.
FIG. 1.

The computational costs (bars) and the mean absolute deviations (open circles) of the VMP2/2MR, VMP2-(3)/3MR, and VMP2-(4)/3MR results relative to the VMP2/3MR results for calculating the fundamental frequencies of , , and .

Tables

Generic image for table
Table I.

The VSCF configurations generated by acting the third- and fourth-order terms in two-mode [Eq. (19)] and three-mode [Eq. (20)] coupling terms on the reference VSCF function. The four configurations in Eq. (25), for example, are conveniently denoted .

Generic image for table
Table II.

The number of the VSCF configurations summed and total CPU time incurred by the conventional VMP2 method based on 2MR or 3MR [VMP2/2MR or VMP2/3MR] or by the restricted VMP2 method with the proposed configuration selection schemes [VMP2-(3)/3MR or VMP2-(4)/3MR] for computing the fundamental energy levels.

Generic image for table
Table III.

The fundamental frequencies of obtained by the VMP2, VMP2-(3), or VMP2-(4) method with the 3MR-PES or by the VMP2 method with the 2MR-PES based on direct PES derived at the CCSD(T)/cc-pVTZ level. The deviations from the VMP2/3MR frequencies are shown in parentheses. Teh previous VCI results as well as the experimental values are also listed for reference. Units in .

Generic image for table
Table IV.

The fundamental frequencies of obtained by the VMP2, VMP2-(3), or VMP2-(4) method with the 3MR-QFF or by the VMP2 method with the 2MR-QFF. QFF is derived at the CCSD(T)/cc-pVTZ level. The deviations from the VMP2/3MR frequencies are shown in parentheses. The VCI results as well as the experimental values are also listed for reference. Units in .

Generic image for table
Table V.

The fundamental frequencies of obtained from the VMP2, VMP2-(3), or VMP2-(4) methods with the 3MR-QFF or by the VMP2 method with the 2MR-QFF. Dual level QFF is derived at the CCSD(T)/cc-pVTZ level for the one-mode terms and at the MP2/cc-pVTZ level for the other. The deviations from the VMP2/3MR frequencies are shown in parentheses. The previous VCI results as well as the experimental values are also presented for reference. Units in .

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/content/aip/journal/jcp/127/3/10.1063/1.2748774
2007-07-19
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Efficient configuration selection scheme for vibrational second-order perturbation theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/3/10.1063/1.2748774
10.1063/1.2748774
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