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Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set .2. Confirmation with a total of seventy-six cases

TitleAccurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set .2. Confirmation with a total of seventy-six cases
Publication TypeJournal Article
Year of Publication1997
AuthorsPulfer, M, Hu, CH, Chong, DP
JournalChemical Physics
Volume216
Pagination91-98
Date PublishedMar
Type of ArticleArticle
ISBN Number0301-0104
KeywordsAPPROXIMATION, ATOMS
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 ClF3. In all cases the scaled pVTZ basis performs almost as well as the much larger cc-pVSZ. 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.

URL<Go to ISI>://A1997WM95500007