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The correlation consistent composite approach (ccCA): An alternative to the Gaussian- methods
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10.1063/1.2173988
/content/aip/journal/jcp/124/11/10.1063/1.2173988
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/11/10.1063/1.2173988

Figures

Image of FIG. 1.
FIG. 1.

Signed errors (in ) for the various methods applied to experimentally known properties of the G2-1 test set.

Image of FIG. 2.
FIG. 2.

Average absolute deviations (in ) for the various methods applied to experimentally known properties of the G2-1 test set.

Image of FIG. 3.
FIG. 3.

A comparison of the deviation of enthalpies of formation (in ) for -alkanes using methods, ccCA methods, DFT, and the composite coupled cluster method of Feller and Dixon [CCSD(T)].

Tables

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Table I.

Depiction of the and ccCA algorithms.

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Table II.

Atomic energies (in ) using methods.

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Table III.

Atomic ionization potentials and electron affinities (both in ) with and ccCA methods.

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Table IV.

Computed enthalpies of formation (in ) of G2-1 test set.

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Table V.

Computed ionization potentials (in ) of G2-1 test set.

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Table VI.

Computed electron affinities (in ) of G2-1 test set.

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Table VII.

Computed proton affinities (in ) of G2-1 test set.

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Table VIII.

Computed enthalpies of formation (in ) of larger training set.

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/content/aip/journal/jcp/124/11/10.1063/1.2173988
2006-03-17
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/11/10.1063/1.2173988
10.1063/1.2173988
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