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On the Cholesky decomposition for electron propagator methods: General aspects and application on
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10.1063/1.3297890
/content/aip/journal/jcp/132/4/10.1063/1.3297890
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/4/10.1063/1.3297890

Figures

Image of FIG. 1.
FIG. 1.

Ground state results on . Total MP2 energy errors and their contributions employing different Cholesky basis sets for cc-pVTZ valence basis set. All errors computed as absolute deviation from the corresponding results of MP2(FC)/cc-pVTZ fully direct calculation. Note that the errors are given in while the inset is in . The basis set contains 1800 functions.

Image of FIG. 2.
FIG. 2.

The electron spectra of computed in the cc-pVDZ and cc-pVTZ valence basis sets. EAs and IPs are shown on the left and right hand sides, respectively.

Image of FIG. 3.
FIG. 3.

Maximal absolute error of the computed electron spectra of employing different Cholesky basis sets for cc-pVDZ and cc-pVTZ valence basis sets. All errors are computed relative to the spectra. The dashed horizontal line displays the predefined level of accuracy .

Image of FIG. 4.
FIG. 4.

RMS error of the computed electron spectra of employing different Cholesky basis sets for cc-pVDZ and cc-pVTZ valence basis sets. All errors are computed relative to the spectra. The dashed horizontal line displays the predefined level of accuracy .

Image of FIG. 5.
FIG. 5.

Correlation between and results for in cc-pVTZ valence basis set. In parenthesis is displayed the correlation coefficient (R).

Image of FIG. 6.
FIG. 6.

The relative timings (t) of the CD performed within different Cholesky and valence basis sets. The aCD-4 timings are used as reference. For 150 cores those timings are 6.8 and 106 s for the cc-pVDZ and cc-pVTZ valence basis sets, respectively.

Tables

Generic image for table
Table I.

Total MP2 energies for the GS of and their decomposition into SCF (HF) and correlation (MP2c) energies. Listed are the results obtained for different DF/RI and full-CD decompositions for two basis sets cc-pVDZ and cc-pVTZ (840 and 1800 basis functions, respectively). These results are compared to the "exact" ones.

Generic image for table
Table II.

Vertical IP and EA of at the HF level of theory (eV). The last significant digit is underlined here (in comparison with the corresponding results of the direct calculations).

Generic image for table
Table III.

Vertical IP of at the level of theory (eV). The pole strengths are given in parenthesis. The last significant digit is underlined here (as a reference the CD-10 results are used).

Generic image for table
Table IV.

Vertical EA of at the level of theory (eV). The pole strengths are given in parenthesis. The last significant digit is underlined here (as a reference the CD-10 results are used).

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/content/aip/journal/jcp/132/4/10.1063/1.3297890
2010-01-27
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the Cholesky decomposition for electron propagator methods: General aspects and application on C60
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/4/10.1063/1.3297890
10.1063/1.3297890
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