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Systematic optimization of long-range corrected hybrid density functionals
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10.1063/1.2834918
/content/aip/journal/jcp/128/8/10.1063/1.2834918
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/8/10.1063/1.2834918

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.

The lowest CT excitation energy of dimer along the intermolecular distances (in Å). For all methods, the excitation energy at is set to zero for each method.

Image of FIG. 4.
FIG. 4.

The lowest CT excitation energy of dimer along the intermolecular distances (in Å).

Tables

Generic image for table
Table I.

Optimized parameters for the [in Eq. (27)], and [in Eq. (28)].

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Table II.

Statistical errors (in kcal/mol) of the training set, including atomization energies (AEs) of the G3/99 set (Refs. 51–53 and 61), ionization potentials (IPs) of the G2-1 set [, except for and cations], electron affinities (EAs) of the G2-1 set , proton affinities (PAs) of the G2-1 set (Ref. 54), nonhydrogen transfer barrier heights of the NHTBH38/04 set (38 barrier heights), hydrogen transfer barrier heights of the HTBH38/04 set (38 barrier heights) (Refs. 55 and 56), and the S22 set for noncovalent interactions (Ref. 57). The and functionals are defined in the text. For all cases, single-point calculations are performed using the basis set. For the AE, IP, EA, and PA, the geometries and zero-point energies were obtained at the level using a frequency scale factor of 0.9854 for zero-point energies. For the AE, the scaled (0.9854) thermal correction at the level and experimental spin-orbital corrections for the atoms are also used for reversely converting experimental enthalpies of formation to atomization energies. For the S22 set, counterpoise corrections are used to reduce basis set superposition errors, and monomer deformations are not included in the interaction energies.

Generic image for table
Table III.

Summary of performance of various functionals for the atomization energies (in kcal/mol) of the G3/99 set. The last two columns indicate whether the functionals are exact in the uniform electron gas (UEG) limit and are long-range corrected (LC) hybrid functionals. The results for the MCY1 and MCY2 are taken from Ref. 62, and the results for the BMK, M05-2X, and PBE are taken from Ref. 42.

Generic image for table
Table IV.

Nonhydrogen transfer barrier heights (in kcal/mol) of the NHTBH38/04 set (Ref. 56).

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Table V.

Hydrogen transfer barrier heights (in kcal/mol) of the HTBH38/04 set (Ref. 55 and 56).

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Table VI.

Interaction energies (in kcal/mol) for the S22 set (Ref. 57). The conterpoise corrections are used to reduce the basis set superposition errors. Monomer deformation energies are not included.

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Table VII.

Statistical errors of the additional 48 atomization energies in the G3/05 set (Ref. 64).

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Table VIII.

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. 55 and 56).

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Table IX.

Binding energies (in kcal/mol) of several sets of noncovalent interactions. The first three sets are taken from Ref. 69 with monomer deformation energies taken into considerations. The last three sets are taken from Ref. 57 without considering monomer deformation energies. The counterpoise corrections are applied for all the cases.

Generic image for table
Table X.

Statistical errors (in Å) of EXTS (Ref. 70).

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Table XI.

Dissociation energies of symmetric radical cations, (in kcal/mol), where (in Å) is the equilibrium bond length. The reference values are taken from Ref. 71 for , from Ref. 72 for , from Ref. 73 for , and from Ref. 74 for .

Generic image for table
Table XII.

Binding energies of symmetric radical cations at bond length , (in kcal/mol).

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/content/aip/journal/jcp/128/8/10.1063/1.2834918
2008-02-27
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Systematic optimization of long-range corrected hybrid density functionals
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/8/10.1063/1.2834918
10.1063/1.2834918
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