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Behavior of density functionals with respect to basis set. VI. Truncation of the correlation consistent basis sets
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10.1063/1.2768602
/content/aip/journal/jcp/127/12/10.1063/1.2768602
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/12/10.1063/1.2768602

Figures

Image of FIG. 1.
FIG. 1.

Truncated basis set ionization potentials (in eV) plotted against full basis set values for the oxygen atom using BLYP. The hash marks denote ionization potentials computed with a truncated form of the basis set. The inset shows more detail for truncation at the quadruple- level. The marks represent the level basis set with only angular momentum functions of and lower (see discussion in the text).

Image of FIG. 2.
FIG. 2.

Truncated basis set ionization potentials (in eV) plotted against the full basis set values for the oxygen molecule using BLYP. The hash marks denote ionization potentials computed with a truncated form of the basis set (see discussion in the text on their behavior relative to atomic oxygen). The marks represent the level basis set with only angular momentum functions of and lower (see discussion in the text).

Image of FIG. 3.
FIG. 3.

A comparison of the CPU time savings (closed circles) and differences in ionization potentials (triangles), electron affinities (upside-down triangles), dissociation energies (open squares), and total energies (closed squares) relative to the full cc-pV5Z basis set for first row systems computed with B3LYP. Truncation levels correspond to 0 being the full basis, 1 being , 2 being , etc. The left axis shows percent CPU time, while the right axis shows deviation from the full basis set energetics in the plot in kcal/mol. The dotted lines correspond to a deviation. Energetic properties that go off the plot vary more than from the full basis set value.

Image of FIG. 4.
FIG. 4.

A comparison of the CPU time savings (closed circles) and differences in ionization potentials (triangles), electron affinities (upside-down triangles), dissociation energies (open squares), and total energies (closed squares) relative to the full cc-pV5Z basis set for second row systems computed with B3LYP. Truncation levels correspond to 0 being the full basis, 1 being , 2 being , etc. The left axis shows percent CPU time, while the right axis shows deviation from the full basis set energetics in the plot in kcal/mol. The dotted lines correspond to a deviation. Energetic properties that go off the plot vary more than from the full basis set value.

Tables

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Table I.

Total energies of the first row atoms C and O at various levels of basis set truncation. The differences compared with the full basis set value are listed in .

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Table II.

Ionization potentials of the first row atoms C and O (both ) at various levels of basis set truncation. The differences compared with the full basis set value are listed in eV.

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Table III.

Electron affinities (eV) of C and O computed with (aug) (see discussion in the text on diffuse functions) and without diffuse functions at the BLYP and B3LYP levels.

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Table IV.

Total energies of the first row dimers and at various levels of basis set truncation. The differences compared with the full basis set value are listed in .

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Table V.

BLYP ionization potentials, electron affinities (eV), dissociation energies (kcal/mol), and optimized bond lengths (Å) for the first row dimers and at various levels of truncation. The EA values are computed with additional diffuse functions added as described in the text.

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Table VI.

B3LYP dissociation energies (kcal/mol) and optimized bond lengths (Å) for and . The first term in the truncation notation is the heavy atom truncation and the second term is the hydrogen truncation.

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Table VII.

B3LYP geometries (Å and deg) for and . The first term in the truncation notation is the heavy atom truncation and the second term is the hydrogen truncation.

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Table VIII.

B3LYP geometries (Å and deg) for and . The first term in the truncation notation is the heavy atom truncation and the second term is the hydrogen truncation.

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Table IX.

Percent CPU time saved and average time saved with B3LYP and various levels of truncation for single-point energies.

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/content/aip/journal/jcp/127/12/10.1063/1.2768602
2007-09-28
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Behavior of density functionals with respect to basis set. VI. Truncation of the correlation consistent basis sets
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/12/10.1063/1.2768602
10.1063/1.2768602
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