1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials
Rent:
Rent this article for
USD
10.1063/1.3495681
/content/aip/journal/jcp/133/17/10.1063/1.3495681
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/17/10.1063/1.3495681

Figures

Image of FIG. 1.
FIG. 1.

Differences between DF and WB ECPs in bond energies per atom in kJ/mol (upper panel), bond distances in pm (middle panel) and HOMO-LUMO gaps in eV (lower panel) for the molecular test set (Ref. 19) with the reference basis set at DFT (BP86) level.

Image of FIG. 2.
FIG. 2.

Differences between one- and two-component treatments with DF ECPs in bond energies per atom in kJ/mol (upper panel), bond distances in picometer (middle panel), and HOMO-LUMO gaps in eV (lower panel) for the molecular test set (Ref. 19) with the reference basis set at DFT (BP86) level.

Image of FIG. 3.
FIG. 3.

Errors in atomization energies per atom in kJ/mol at DFT (BP86) level for the molecular test set (Ref. 19) for the dhf-SV(p) to dhf-QZVPP basis sets vs the typical basis set size (see text). The squares are the mean values, the lines are the standard deviation.

Tables

Generic image for table
Table I.

Contraction patterns of the basis sets presented in this work: dhf-SV(P)/dhf-SVP, dhf-TZVP/dhf-TZVPP, and dhf-QZVP/dhf-QZVPP. nbf denotes the number of spherical harmonic basis functions. Within the d-elements contraction patterns are very similar, but not identical. Zr and Hf serve as representatives for the electron-poor; Pd and Pt for the electron-rich d elements.

Generic image for table
Table II.

Differences in atomization energies per atom, , bond distances, d/pm, and HOMO-LUMO-gaps, gap/eV, to the reference basis for the basis sets presented here and in previous work as well as for cc-pVQZ-PP bases at DFT (BP86) level. The data refer to structure parameters optimized for the respective basis. denotes average values, denotes standard deviations for the test set (Ref. 19) in case of cc-pVQZ-PP without the s-element compounds; nbf denotes the mean value of basis functions over the 5s-6p elements in case of cc-pVQZ-PP without the s-elements.

Generic image for table
Table III.

Differences in atomization energies per atom to the reference basis for the basis sets presented here and in previous work as well as for cc-pVQZ-PP bases (in kJ/mol) at DFT (BP86) level. The data refer to structure parameters always optimized for the respective basis. denotes average values, denotes standard deviations for the respective subsets (16 s-, 40 p-, and 67 d-element compounds) of the test set (Ref. 19). The column “worst/at” contains the worst cases and their deviations.

Generic image for table
Table IV.

Differences in distances (in picometer) to the reference basis for selected basis sets at DFT (BP86) level; for details see Table II and the text.

Generic image for table
Table V.

Differences in HOMO-LUMO gaps (in eV) to the reference basis for selected basis sets at DFT (BP86) level; for details see Table IV and the text.

Loading

Article metrics loading...

/content/aip/journal/jcp/133/17/10.1063/1.3495681
2010-11-01
2014-04-17
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/17/10.1063/1.3495681
10.1063/1.3495681
SEARCH_EXPAND_ITEM