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Automatically generated Coulomb fitting basis sets: Design and accuracy for systems containing H to Kr
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10.1063/1.2752807
/content/aip/journal/jcp/127/7/10.1063/1.2752807
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/7/10.1063/1.2752807

Figures

Image of FIG. 1.
FIG. 1.

The dependence of the HF Coulomb energy fitting error and the atomization energy fitting error on the size of OBS for the auto-ABS, DGA1, DGA2, and cc-pVXZ (, 5, and 6) fitting sets for polyatomic molecules (a) and (b) .

Image of FIG. 2.
FIG. 2.

The dependence of the HF Coulomb energy fitting error on the size of ABS for the auto-ABS, DGA1, DGA2, and cc-pVXZ (, 5, and 6) fitting sets for polyatomic molecules (a) and (b) .

Image of FIG. 3.
FIG. 3.

Diagram showing the relationship between the number of functions in the OBS for a nitrogen atom and the number of functions in the ABS when generated using , 1.7, and 2.0. Trend lines have been calculated using linear least-squares fit.

Image of FIG. 4.
FIG. 4.

Variation of the size scaling factor for fitting basis sets generated via auto-ABS as a function of and for all atoms from H to Ne.

Image of FIG. 5.
FIG. 5.

The dependence of the error in the Coulomb energy on the size of OBS for the auto-ABS generated with , 1.7, and 2.0 for polyatomic molecules (a) and (b) . Also shown is the error in the HF energy .

Image of FIG. 6.
FIG. 6.

The dependence of the error in the Coulomb energy on the size of ABS for the auto-ABS generated with , 1.7, and 2.0 for polyatomic molecules (a) and (b) .

Image of FIG. 7.
FIG. 7.

Relative performance for a BLYP DFT calculation using four different methods for computing the Coulomb contribution, normal, fast multiple method (FMM), and density fitting with either a DGA2 or auto-ABS fitting basis. Ratios are relative to the normal total times. Results obtained using a cc-pVTZ and 3-21g basis for (a) 18-Crown-6 ether and (b) valinomycin, respectively. Data obtain using GAUSSIAN03 on a Itanium processor.

Tables

Generic image for table
Table I.

Number of functions in the OBS and ABS , errors in the HF energy due to basis set incompleteness (, in ), and the error in the Coulomb energy (, in ) using auto-ABS with for atoms H, He, Li, N, Ne, Na, P, Ar, Cu, As, and Kr and for a variety of popular OBSs.

Generic image for table
Table II.

Number of functions in the OBS and ABS , errors in the HF energy due to basis set incompleteness (, in ), and errors in the Coulomb energy (, in ) using auto-ABS with for diatomic molecules , BH, HF, , CO, BF, and and polyatomic molecules and and for a variety of popular OBSs.

Generic image for table
Table III.

The fitting error per atom (in ) in the Coulomb energy and atomization energy computed using auto-ABS for cc-pVXZ (, T, Q, and 5) OBSs and the following compounds: , NaCl, , , , , , , , , , and .

Generic image for table
Table IV.

The maximum errors in bond lengths ( in pm), angles ( in deg), dipole moments ( in D), and selected quadrupole moments ( in ) at optimized structures for selected molecules containing atoms H–Kr using the auto-ABS in conjunction with cc-pVXZ (, T, Q, and 5) OBSs.

Generic image for table
Table V.

Values for the mean and standard deviation for per atom and obtained using the universal ABS (Ref. 6) and auto-ABS with , 2.0, and 2.5 for selected molecule sets and using def2-SV(P), def2-TZVP and def2-QZVPP OBSs. See text for definition of the molecule sets.

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/content/aip/journal/jcp/127/7/10.1063/1.2752807
2007-08-15
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Automatically generated Coulomb fitting basis sets: Design and accuracy for systems containing H to Kr
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/7/10.1063/1.2752807
10.1063/1.2752807
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