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Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
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10.1063/1.4747535
/content/aip/journal/jcp/137/10/10.1063/1.4747535
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/10/10.1063/1.4747535

Figures

Image of Scheme 1.
Scheme 1.
Image of FIG. 1.
FIG. 1.

(a) Ca2+–Atrazine model at the equilibrium geometry. (b) Two zones are defined: zone 1 in bold (Th = 0.0001 a.u.) and zone 2 in watermark (various thresholds are used).

Image of FIG. 2.
FIG. 2.

Atrazine–Ca2+ elongation (Ångströms). Comparison of selected CI with vs without zones. Relative error to the SDCI values.

Image of FIG. 3.
FIG. 3.

Atrazine–Ca2+ elongation (Ångströms). Interzone thresholds. Relative error to the SDCI values.

Image of FIG. 4.
FIG. 4.

Atrazine–Ca2+ elongation (Ångströms) with transfer of the topological matrix. Relative error to the SDCI values.

Image of FIG. 5.
FIG. 5.

Schematic view of the axial approach of a hydrogen molecule to a (0,9) nanotube fragment.

Image of FIG. 6.
FIG. 6.

H2 approach to a nanotube fragment: σ and σ * localized orbitals.

Image of FIG. 7.
FIG. 7.

Surface of the nanotube. Kékulé π orbitals, and atom centered π and π * orbitals as they are used in the localisation procedure.

Image of FIG. 8.
FIG. 8.

H2 approach to a nanotube fragment: π and π * localized orbitals.

Image of FIG. 9.
FIG. 9.

H2 approach to a nanotube fragment. Taking account of the σ skeleton through variation of thresholds. Since the total energies obtained are different in the various cases, all energies are set to zero at 15 Angströms, in order to see the deviation from the reference curve.

Image of FIG. 10.
FIG. 10.

H2 approach to a nanotube fragment. Taking account of the “diffuse” functions through variation of thresholds.

Image of FIG. 11.
FIG. 11.

[Cu4(hpda)4][ClO4] H2O with hpda = N-(2-hydroxyethyl)-1,3-propane-diamine molecule. Pink, red, blue, gray, and white balls represent Cu, O, N, C, and H atoms, respectively.

Tables

Generic image for table
Generic image for table
Table I.

Ca2+–Atrazine model. Dimensions of the calculations with and without partition into zones as a function of integral exchange thresholds (a.u.). Average thresholds are used between the two zones.

Generic image for table
Table II.

Ca2+–Atrazine model. Dimensions of the calculations as a function of the interzone threshold options (a.u.).

Generic image for table
Table III.

Ca2+–Atrazine model. Topological matrix transferred. Maximal error on the potential energy curve compared to standard SDCI as a function of exchange integral thresholds (a.u.) with and without zones.

Generic image for table
Table IV.

H2 approach to a nanotube. Dimensions of the calculations as a function of Th 1 / Th 2 / Th i (a.u.) thresholds. For zone 1 (π, H2), the same thresholds were used for all calculations: Th 1 = 0.002 a.u., Th 2 = 0.001 a.u., and Th i = 0.0001 a.u.

Generic image for table
Table V.

H2 approach to a nanotube. Position of the extrema (Å) as a function of the thresholds of the zone 3 (σ skeleton).

Generic image for table
Table VI.

H2 approach to a nanotube. Interaction energy at the extrema (kcal mol–1)) as a function of the thresholds of the zone 3 (σ skeleton).

Generic image for table
Table VII.

Magnetic coupling terms (in cm−1) for the Cu4O4 cubane obtained from EXSCI calculations with different thresholds, CPU time in minutes per iteration and root, and number of determinants in the CI space. In parenthesis, the corresponding percentage of the DDCI space included in the calculations is shown. The full DDCI space contains 8743 × 106 determinants.

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/content/aip/journal/jcp/137/10/10.1063/1.4747535
2012-09-10
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/10/10.1063/1.4747535
10.1063/1.4747535
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