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Semiempirical hybrid density functional with perturbative second-order correlation
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Image of FIG. 1.
FIG. 1.

Schematic description of possible methods arising from different combinations of HF exchange end PT2 mixing parameters. The dashed areas I and II can be excluded by physical reasoning (see text).

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FIG. 2.

Histograms of deviations for the data set of molecules. Each vertical bar represents deviations for in a range.

Image of FIG. 3.
FIG. 3.

Potential curves for (top, cc-pVQZ AO basis) and (bottom, AO basis). The CCSD(T) and MRCI data (Ref. 76) are taken as accurate reference values.


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Table I.

Perturbative second-order correlation energies and total energies for small molecules at B2-PLYP, B3-LYP, and MP2 levels. The cc-pVQZ AO basis and B3-LYP/TZV2P optimized geometries are used.

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Table II.

Deviations of calculated heats of formation (298 K) (in ) from experiment (experimental values are taken from Ref. 10) for the neutral data set.

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Table III.

Mean absolute (MAD), maximum (max), and minimum (min) deviations from experiment for the heats of formations (298 K) of the neutral data set (148 entries) as obtained from different density functionals and Gn theory.

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Table IV.

Deviations for energetic data (, ZPVE exclusive, in ) from reference values for the second data set. (If not mentioned otherwise, it is derived from experimental values that have been taken from Refs. 10, 63, and 64. The experimental values of the transition-metal complexes 60–66 are from Ref. 45 and for the barrier heights 75–80 from Ref. 55. The (theoretical) reference values for most of the weakly bound systems are from Ref. 27 (from which also the DFT-D-BLYP geometries used were taken). The IP of the transition-metal atoms refer to configuration of the ion; the experimental values are from Ref. 65.)

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Table V.

Comparison of experimental (Ref. 72) and calculated [QZV3P AO basis (see Sec. III A)] (given as ) ground-state equilibrium bond distances (in Å) and harmonic vibrational frequencies (in ) for 18 diatomic molecules.

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Table VI.

Comparison of experimental and calculated ground-state equilibrium bond distances (in Å) for FOOF (the experimental MP2 and B3-LYP values are form Ref. 60 and all calculations refer to a cc-p VQZ AO basis) and transition-metal compounds (The experimental values are from Refs. 77–80. The MP2 and B3-LYP data are from Ref. 81. For the metal atoms a AO basis is used. The remaining basis sets are TZV for the first two molecules and TZV for the rest.)


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Semiempirical hybrid density functional with perturbative second-order correlation