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Long-range corrected double-hybrid density functionals
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10.1063/1.3244209
/content/aip/journal/jcp/131/17/10.1063/1.3244209
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/17/10.1063/1.3244209

Figures

Image of FIG. 1.
FIG. 1.

Dissociation curve of curve. Zero level is set to for each method.

Image of FIG. 2.
FIG. 2.

Dissociation curve of curve. Zero level is set to for each method.

Image of FIG. 3.
FIG. 3.

Dissociation curve of curve. Zero level is set to for each method.

Image of FIG. 4.
FIG. 4.

Dissociation curve of curve. Zero level is set to for each method.

Image of FIG. 5.
FIG. 5.

Same as Fig. 3, but with a focus on the unrestricted region.

Image of FIG. 6.
FIG. 6.

Same as Fig. 4, but with a focus on the unrestricted region.

Tables

Generic image for table
Table I.

Basis sets used for on the training set. denotes the extrapolation to basis set limit used for PT2 correlation.

Generic image for table
Table II.

Optimized parameters for the and for the . Here, the same-spin PT2 coefficient , and the opposite-spin PT2 coefficient , are defined in Eq. (1), and others are defined in Eq. (28) of Ref. 10.

Generic image for table
Table III.

Statistical errors (in kcal/mol) of the training set. The functional is defined in the text. The results for are obtained with the basis sets and extrapolation scheme described in Table I and in the text. The results for the are taken from Ref. 11, and the results for the and are taken from Ref. 10.

Generic image for table
Table IV.

Statistical errors (in kcal/mol) of the training set.

Generic image for table
Table V.

Nonhydrogen transfer BHs (in kcal/mol) of the NHTBH38/04 set (Ref. 42). The results for the are taken from Ref. 11, and the results for the and are taken from Ref. 10.

Generic image for table
Table VI.

Hydrogen transfer BHs (in kcal/mol) of the HTBH38/04 set (Refs. 41 and 42). The results for the are taken from Ref. 11, and the results for the and are taken from Ref. 10.

Generic image for table
Table VII.

Interaction energies (in kcal/mol) for the S22 set (Ref. 43). The counterpoise corrections are used to reduce the basis set superposition errors. Monomer deformation energies are not included. The results for the are taken from Ref. 11, and the results for the and are taken from Ref. 10.

Generic image for table
Table VIII.

Statistical errors (in kcal/mol) of the training set. MAE (in kcal/mol) of on the training set, using four different basis sets, are listed. denotes the extrapolation scheme with the basis sets described in Table I, while and are the corresponding basis sets for the extrapolation. LP is the basis set.

Generic image for table
Table IX.

Statistical errors of the additional 48 AEs (in kcal/mol) in the G3/05 set (Ref. 52). The results for the are taken from Ref. 11, and the results for the and are taken from Ref. 10.

Generic image for table
Table X.

Comparison of errors of different functionals for the reaction energies (in kcal/mol) of the 30 chemical reactions in the NHTBH38/04 and HTBH38/04 database (Refs. 41 and 42). The results for the are taken from Ref. 11, and the results for the and are taken from Ref. 10.

Generic image for table
Table XI.

Binding energies (in kcal/mol) of several sets of noncovalent interactions. The first three sets are taken from Ref. 53 with monomer deformation energies taken into considerations. The last three sets are taken from Ref. 43 without considering monomer deformation energies. The counter-point corrections are applied for all the cases. The results for the are taken from Ref. 11, and the results for the and are taken from Ref. 10.

Generic image for table
Table XII.

Binding energies of symmetric radical cations at bond length , (in kcal/mol). The results for the and are taken from Ref. 10.

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/content/aip/journal/jcp/131/17/10.1063/1.3244209
2009-11-03
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Long-range corrected double-hybrid density functionals
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/17/10.1063/1.3244209
10.1063/1.3244209
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