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The magnitude of pseudo-potential errors for density functional calculations

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  • Christian Janfelt, University of Southern Denmark
  • ,
  • Frank Jensen
It is shown that the use of pseudo-potentials for replacing the core electrons leads to errors in relative energies for density functional calculations which are comparable to the errors from using double or triple zeta type basis sets for systems composed of first- and second-row elements, respectively. The pseudo-potential error is ∼10 kJ/mol for relative energies, although errors in atomization energies are significantly larger.
Original languageEnglish
JournalChemical Physics Letters
Volume406
Issue4-6
Pages (from-to)501-503
Number of pages3
ISSN0009-2614
DOIs
Publication statusPublished - 2005
Externally publishedYes

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