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On the calculation of general response properties in subsystem density functional theory
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10.1063/1.3212883
/content/aip/journal/jcp/131/8/10.1063/1.3212883
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/8/10.1063/1.3212883

Figures

Image of FIG. 1.
FIG. 1.

Structure of the benzaldehyde dimer for an intermolecular distance of 5 Å.

Image of FIG. 2.
FIG. 2.

Isotropic polarizability of the benzaldehyde dimer shown in Fig. 1 for varying distances obtained with BP86/QZ4P (top) and BP86/TZP (bottom) from local response (FDEu) and coupled subsystem approaches (FDEc) as well as from conventional supermolecular Kohn–Sham calculations (super). FDEc1 denotes a FDEc calculation in which just one macroiteration was carried out. For comparison, also the data for two isolated benzaldehyde molecules are shown (iso).

Image of FIG. 3.
FIG. 3.

BP86/TZP optimized structure of the water dimer.

Image of FIG. 4.
FIG. 4.

Structure of the system. For a description and coordinates, see Ref. 32.

Image of FIG. 5.
FIG. 5.

Structure of the -symmetric benzaldehyde dimer for the CD calculations. The intermolecular distance is 5 Å.

Image of FIG. 6.
FIG. 6.

Isotropic part of the optical rotation tensor (BP86/TZP) as a function of the wavelength of the incident light for the benzaldehyde dimer shown in Fig. 5 at an intermolecular distance of 7 Å. Shown are the results from FDEu and FDEc and from a supermolecular calculation (super).

Tables

Generic image for table
Table I.

Isotropic polarizability and anisotropy of the polarizability tensor (BP86/QZ4P, static limit; in a.u.) for the BP86/TZP optimized water dimer shown in Fig. 3. Note that “gh” indicates the use of a ghost basis.

Generic image for table
Table II.

Isotropic polarizability and anisotropy of the polarizability tensor (SAOP/QZ4P, static limit; in a.u.) for a water molecule in a cluster of 128 water molecules, see Fig. 4. For comparison, we also report polarizabilities obtained with the DRF model (noresp.: no environmental response contribution). Note that the DRF values correspond to effective properties in the terminology of Ref. 58 (see main text for an explanation). The numbers in parentheses for the FDEc results indicate the number of macroiterations employed in the FDEc calculation.

Generic image for table
Table III.

Components of the optical rotation tensor and its isotropic value (BP86/QZ4P, in units of a.u.) of the benzaldehyde dimer shown in Fig. 5 at an intermolecular distance of 5 Å calculated as a sum of isolated molecule contributions (Iso), from FDEu and FDEc and from a supermolecular calculation (Super) at a wavelength of 800 nm.

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/content/aip/journal/jcp/131/8/10.1063/1.3212883
2009-08-25
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the calculation of general response properties in subsystem density functional theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/8/10.1063/1.3212883
10.1063/1.3212883
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