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Implementation of pseudopotential in the G3 theory for molecules containing first-, second-, and non-transition third-row atoms
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10.1063/1.3609241
/content/aip/journal/jcp/135/3/10.1063/1.3609241
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/3/10.1063/1.3609241

Figures

Image of FIG. 1.
FIG. 1.

Average absolute deviations with respect to experimental data for G3 and G3CEP theories on a test set comprising 389 atoms, ions, and molecules containing first- and second-row atoms. Obs: ΔH f = enthalpy of formation, IP = ionization energy, EA = electron affinity, PA = proton affinity.

Image of FIG. 2.
FIG. 2.

Histograms of enthalpies of formation obtained from results calculated with: (a) all-electron G3, (b) G3CEP not including optimization of HLC parameters (G3CEP-org), and (c) G3CEP including optimization of HLC parameters (G3CEP-opt).

Image of FIG. 3.
FIG. 3.

Average absolute deviations with respect to experimental data for G3 and G3CEP theories on a test set comprising 446 species containing first-, second-, and non-transition third-row atoms. G3CEP-R results were calculated with Rassolov's basis set and G3CEP-B were calculated with Binning and Curtiss one for elements of the third period. Obs: D0 = atomization energy, ΔH f = enthalpy of formation, IP = ionization energy, EA = electron affinity, PA = proton affinity.

Tables

Generic image for table
Table I.

Illustration of G3large basis set for silicon and phosphorous and the respective truncated one used with CEP. The truncated basis set for phosphorous was adjusted with a scaling parameter equal to 0.8173.a

Generic image for table
Table II.

Experimental and theoretical enthalpies of formation (kcal mol−1) for the G3 test set. ΔG3CEP and ΔG3 are the differences between the experimental data and the G3CEP and G3 calculations, respectively. Opt and org refer to calculations using optimized or not optimized HLC parameters.

Generic image for table
Table III.

Experimental and calculated ionization potentials (IP in kcal mol−1) for the G3 test set. ΔG3CEP and ΔG3 are the differences between the experimental data and the G3CEP and G3 calculations, respectively.

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Table IV.

Experimental and calculated electron affinities (EA in kcal mol−1) for the G3 test set. ΔG3CEP and ΔG3 are the differences between the experimental data and the G3CEP and G3 calculations, respectively.

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Table V.

Experimental and calculated proton affinities (PA in kcal mol−1) for the G3 test set. ΔG3CEP and ΔG3 are the differences between the experimental data and the G3CEP and G3 calculations, respectively.

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Table VI.

Experimental and calculated atomization energy (D0 (0K)), enthalpy of formation ( (298 K)), ionization energy (IP), electron affinities (EA) and proton affinity (PA) for molecules containing non-transition third-row elements using the G3 test set (Data in kcal mol−1). ΔG3CEP and ΔG3 are the differences between the experimental data and the G3CEP and G3 calculations, respectively. Two basis sets were used with G3CEP: Rassolov et al. (Ref. 20) and Binning and Curtiss (Ref. 22).

Generic image for table
Table VII.

Reduction of CPU time in percentage (%)a,b for each step of G3CEP with respect to G3 calculation for some selected molecules.

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/content/aip/journal/jcp/135/3/10.1063/1.3609241
2011-07-19
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Implementation of pseudopotential in the G3 theory for molecules containing first-, second-, and non-transition third-row atoms
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/3/10.1063/1.3609241
10.1063/1.3609241
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