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Tensor hypercontraction. II. Least-squares renormalization
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10.1063/1.4768233
/content/aip/journal/jcp/137/22/10.1063/1.4768233
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/22/10.1063/1.4768233

Figures

Image of FIG. 1.
FIG. 1.

LS-THC-MP2 (blue bars), DF-MP2 (green bars), and LS-THC-DF-MP2 (red bars) errors compared to conventional MP2/cc-pVDZ, for linear alkanes C2N H4N+2, with up to 20 carbon atoms. Note that the blue LS-THC-MP2 bars are nonzero, but quite small on this scale.

Image of FIG. 2.
FIG. 2.

As in Figure 1, but for linear alkenes C2N H2N+2 with up to 20 carbon atoms. Note that the blue LS-THC-MP2 bars are nonzero, but quite small on this scale.

Image of FIG. 3.
FIG. 3.

As in Figures 1 and 2, but for linear acenes from benzene (N = 1) to pentacene (N = 5).

Image of FIG. 4.
FIG. 4.

As in Figures 1–3, but for helical alanine polypeptides, from (Ala)1 to (Ala)5.

Image of FIG. 5.
FIG. 5.

As in Figures 1–4, but for water clusters ranging from H2O to (H2O)20.

Tables

Generic image for table

Generic LS-THC algorithm.

Generic image for table

Conventional algorithm for .

Generic image for table

Density-fitted algorithm for .

Generic image for table
Table I.

Number of primary basis functions, auxiliary basis functions, LS-THC grid points, and active occupied/virtual orbitals for the largest system of each class encountered in this study. The primary basis set is cc-pVDZ and the auxiliary basis set is cc-pVDZ-RI.

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/content/aip/journal/jcp/137/22/10.1063/1.4768233
2012-12-11
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Tensor hypercontraction. II. Least-squares renormalization
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/22/10.1063/1.4768233
10.1063/1.4768233
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