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Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes
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10.1063/1.3177061
/content/aip/journal/jcp/131/3/10.1063/1.3177061
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/3/10.1063/1.3177061

Figures

Image of FIG. 1.
FIG. 1.

Potential energy curves for the argon dimer calculated using the , (99, 590), and (250, 590) integration grids. The curves on the left are for the coarsest grid and the curves on the right are for the finest grid. The accurate reference potential was obtained from Ref. 30.

Image of FIG. 2.
FIG. 2.

Potential energy curves for the “sandwich” structure of benzene dimer calculated using the integration grid. VSXC gives a minimum with at (not shown). The CCSD(T) results are from Ref. 28. CM indicates the ring center-of-mass.

Image of FIG. 3.
FIG. 3.

Plot of the -dependent terms in the integrands of the B95 , M05 , TPSS , and BMK functionals at grid points along the internuclear coordinate of the argon dimer at its experimental equilibrium geometry . The results were obtained from post-LSDA calculations (Ref. 36) using 160 radial grid points per atom, and are given in atomic units.

Image of FIG. 4.
FIG. 4.

Plot of the -dependent terms in the integrand of the VSXC exchange functional at grid points along the internuclear coordinate of argon dimer, at its experimental equilibrium geometry . The results were obtained from post-LSDA calculations (Ref. 36) using 160 radial grid points per atom, and are given in atomic units.

Tables

Generic image for table
Table I.

Calculated binding energies, in kcal/mol, of the noble-gas dimers with 10 meta-GGA density functionals. The mean absolute percent error (MAPE), relative to experiment, (Ref. 30) is also shown.

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/content/aip/journal/jcp/131/3/10.1063/1.3177061
2009-07-17
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/3/10.1063/1.3177061
10.1063/1.3177061
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