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Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections
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10.1063/1.4704370
/content/aip/journal/jcp/136/15/10.1063/1.4704370
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/15/10.1063/1.4704370

Figures

Image of FIG. 1.
FIG. 1.

Dissociation curve of . Zero level is set to E(H) + E(H+) for each method.

Image of FIG. 2.
FIG. 2.

Dissociation curve of . Zero level is set to E(He) + E(He+) for each method.

Image of FIG. 3.
FIG. 3.

Dissociation curve of . Zero level is set to E(Ne) + E(Ne+) for each method.

Image of FIG. 4.
FIG. 4.

Dissociation curve of . Zero level is set to E(Ar) + E(Ar+) for each method.

Image of FIG. 5.
FIG. 5.

The lowest CT excitation of C2H4⋅⋅⋅C2F4 dimer along the intermolecular distance R (in Å). For all functionals, the excitation at 5 Å is set to zero.

Image of FIG. 6.
FIG. 6.

The lowest CT excitation of C2H4⋅⋅⋅C2F4 dimer along the intermolecular distance R (in Å).

Tables

Generic image for table
Table I.

Optimized parameters for ωM05-D. Here, the non-linear parameter a is defined in Eq. (38), and others are defined in Eq. (32).

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Table II.

Comparisons between the ωM05* and ωM05s* functionals (defined in the text) for different ω values. Statistical errors are in kcal/mol.

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Table III.

Statistical errors (in kcal/mol) of the training set. The M05-D* and M05* functionals are defined in the text. M05-2X was not particularly parametrized using this training set.

Generic image for table
Table IV.

Statistical errors (in kcal/mol) of the test sets.

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Table V.

Statistical errors (in Å) of EXTS (Ref. 73) and bond lengths of 12 weakly bound complexes from the S22 set (Ref. 64). The results of ωB97X-D are taken from Ref. 36.

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Table VI.

Statistical errors (in eV) for the IP131 database. Error is defined as −ε N (N) − . Experimental geometries and reference values are used for all molecules.

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Table VII.

Statistical errors (in eV) for the EA115 database. Error is defined as −ε N + 1(N + 1) − . Experimental geometries and CCSD(T) reference values are used for all molecules.

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Table VIII.

Statistical errors (in eV) of the minus LUMO energy of the neutral molecule for the EA115 database. Experimental geometries and CCSD(T) reference values are used for all molecules.

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Table IX.

Statistic errors (in eV) of HOMO-LUMO gaps for the FG115 database. The energy gap of each system is evaluated by only one SCF calculation.

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Table X.

Statistic errors (in eV) of fundamental gaps for the FG115 database, each evaluated by the difference of HOMO energies between the neutral molecule and anion. The energy gap of each system is evaluated by two SCF calculations.

Generic image for table
Table XI.

Statistic errors (in eV) of IP-EA values for the FG115 database. The energy gap of each system is evaluated by three SCF calculations.

Generic image for table
Table XII.

Vertical excitation energies (in eV) of several low-lying excited states of N2, CO, water, formaldehyde, and ethylene using 6-311(2+,2+)G** basis set. The geometries and experimental values are taken from Ref. 90.

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/content/aip/journal/jcp/136/15/10.1063/1.4704370
2012-04-20
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/15/10.1063/1.4704370
10.1063/1.4704370
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