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Localized orbitals from basis sets augmented with diffuse functions
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10.1063/1.4803456
/content/aip/journal/jcp/138/20/10.1063/1.4803456
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4803456

Figures

Image of FIG. 1.
FIG. 1.

The least local PAO (top), the least local virtual (middle), and ξ (bottom) orbitals for alanine(20) in an aug-cc-pVDZ basis plotted using contour values 0.03 (left) and 0.003 (right). The visualization is made using the UCSF Chimera program package.

Image of FIG. 2.
FIG. 2.

σ (left) and σ (right) values plotted for all virtual orbitals of arachidic acid in an aug-cc-pVQZ basis obtained using ξ, , , and ξ.

Image of FIG. 3.
FIG. 3.

σ (left) and σ (right) values plotted for all AOs and PAOs of arachidic acid in an aug-cc-pVQZ basis.

Image of FIG. 4.
FIG. 4.

Convergence rates for localization of the virtual space for arachidic acid in an aug-cc-pVDZ basis for ξ (1 row), (2 row), (3 row), and ξ (4 row). The convergence rates are illustrated by means of the scaled gradient norms and function values relative to the converged values. The order of magnitudes for the function values and scaling of gradients are indicated in the y-axis labeling.

Tables

Generic image for table
Table I.

and values (in a.u.) for the occupied orbitals for arachidic acid (aa) and alanine(20) (ala(20)), obtained using the ξ, , , and ξ localization functions.

Generic image for table
Table II.

and values (in a.u.) for the virtual orbitals for arachidic acid (aa) and alanine(20) (ala(20)), obtained using the ξ, , , and ξ localization functions and the PAOs.

Generic image for table
Table III.

and values (in a.u.) for the virtual orbitals of arachidic acid (aa) and alanine(20) (ala(20)) obtained using the ξ, , , and ξ localization functions and the PAOs. The , , ξ, and PAO results for arachidic acid are found in Ref. .

Generic image for table
Table IV.

Timings (in minutes and seconds) for the different localization schemes.

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/content/aip/journal/jcp/138/20/10.1063/1.4803456
2013-05-24
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Localized orbitals from basis sets augmented with diffuse functions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4803456
10.1063/1.4803456
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