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

研究成果: Article

15 引文 斯高帕斯(Scopus)

摘要

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.

原文English
頁(從 - 到)91-98
頁數8
期刊Chemical Physics
216
發行號1-2
DOIs
出版狀態Published - 1997 三月 15

    指紋

All Science Journal Classification (ASJC) codes

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

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