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The water-benzene interaction: Insight from electronic structure theories
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10.1063/1.3111035
/content/aip/journal/jcp/130/15/10.1063/1.3111035
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/15/10.1063/1.3111035

Figures

Image of FIG. 1.
FIG. 1.

(a) Binding energy curves for uncorrected and CP-corrected MP2 with a variety of basis sets and at the CBS-extrapolated limit. (b) Binding energy curves for uncorrected and CP-corrected CCSD(T) with an aug-cc-pVTZ basis set. The curve [obtained from Eq. (1)] is also shown. The inset in (a) shows the orientation of the water-benzene complex considered, with the distance between the water and benzene taken as the vertical distance between the O atom of the water molecule and the center of the benzene ring. The lines connecting the points are merely a guide to the eye.

Image of FIG. 2.
FIG. 2.

(a) Binding energy curves obtained with DMC, coupled cluster, MP2, and HF. The error bars of DMC are between 3 and 4 meV (one standard deviation), which are similar to the size of the square points and are not shown here. The results from both all-electron and pseudopotential HF (HF PP) calculations, with the same pseudopotentials that were used in the DMC simulations, are reported. (b) Binding energy curves obtained with various exchange-correlation functionals and vdW correction schemes. In (a) and (b) the binding energy curve [same as Fig. 1(b)] is also reported. The lines connecting the points are merely a guide to the eye.

Tables

Generic image for table
Table I.

The energies of DMC calculations using TWs built from Kohn–Sham orbitals obtained from various DFT xc functionals (LDA, PBE, PBE0, and B3LYP) and HF. The energy with TWs built from LDA orbitals at 9 Å has been set as the energy zero reference. The DMC calculations with TWs built from LDA orbitals give the lowest total energy at all points. The DMC energies with TWs built from HF orbitals are about 120–160 meV higher than the results obtained from TWs built from LDA orbitals at all points.

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/content/aip/journal/jcp/130/15/10.1063/1.3111035
2009-04-16
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The water-benzene interaction: Insight from electronic structure theories
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/15/10.1063/1.3111035
10.1063/1.3111035
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