Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. (II). Confirmation with a total of seventy-six cases

Mark Pulfer, Ching-Han Hu, Delano P. Chong

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15 Citations (Scopus)

Abstract

Further calculations were performed to confirm that the scaling procedure in the calculation of core-electron binding energies proposed by Chong et al. [1] performs well for larger molecules. The procedure was tested on fifty-two new test cases including molecules involving elements from the third period such as SF4 and C1F3. In all cases the scaled pVTZ basis performs almost as well as the much larger cc-pV5Z. The average absolute deviation between the results from the scaled pVTZ and estimated complete basis set limit is 0.07 eV. (c) 1997 Elsevier Science B.V. All rights reserved.

Original languageEnglish
Pages (from-to)91-98
Number of pages8
JournalChemical Physics
Volume216
Issue number1-2
DOIs
Publication statusPublished - 1997 Mar 15

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Binding energy
Density functional theory
binding energy
Molecules
Electrons
molecules
electrons
deviation
scaling
sulfur tetrafluoride

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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T1 - Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. (II). Confirmation with a total of seventy-six cases

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AU - Hu, Ching-Han

AU - Chong, Delano P.

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AB - Further calculations were performed to confirm that the scaling procedure in the calculation of core-electron binding energies proposed by Chong et al. [1] performs well for larger molecules. The procedure was tested on fifty-two new test cases including molecules involving elements from the third period such as SF4 and C1F3. In all cases the scaled pVTZ basis performs almost as well as the much larger cc-pV5Z. The average absolute deviation between the results from the scaled pVTZ and estimated complete basis set limit is 0.07 eV. (c) 1997 Elsevier Science B.V. All rights reserved.

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