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A new parameter-free correlation functional based on an average atomic reduced density gradient analysis
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10.1063/1.2816137
/content/aip/journal/jcp/128/3/10.1063/1.2816137
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/3/10.1063/1.2816137

Figures

Image of FIG. 1.
FIG. 1.

Evolution of as a function of (full line) and the corresponding linear regression (dashed line) (see text for details).

Image of FIG. 2.
FIG. 2.

Evolution of as a function of (full line) and the corresponding linear regression (dashed line).

Tables

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Table I.

Calculated values of (in a.u.) for He, Be, and Ar, using six different densities.

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Table II.

Correlation energies and relative variations of atoms belonging to the first two rows of the Periodic Table (hartree).

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Table III.

Mean absolute error (MAE) (kcal/mol) and maximum absolute errors (Max) (kcal/mol) for the atomization energies of the two G2 sets.

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Table IV.

Mean absolute errors (and absolute maximal deviations) for the bond lengths of the G2-32 and G2-M sets.

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Table V.

Mean absolute errors (and mean signed errors) for the activation barriers of some elementary transformations (in kcal/mol) [basis set: ]. H trans., hydrogen transfer; HA trans., heavy atom transfer; nucl. sub., nuclear substitution; Uni. and asso., unimolecular and association; and PT, proton transfer.

Generic image for table
Table VI.

Deviations of hydrogen bond lengths (Å) and dissociation energies (kcal/mol) for some hydrogen-bonded complexes. The aug-cc-pVQZ basis set is used in all the cases.

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/content/aip/journal/jcp/128/3/10.1063/1.2816137
2008-01-15
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A new parameter-free correlation functional based on an average atomic reduced density gradient analysis
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/3/10.1063/1.2816137
10.1063/1.2816137
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