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The magnitude of pseudo-potential errors for bond distances and vibrational frequencies

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  • F. Jensen
  • C. Janfelt, University of Southern Denmark
It is shown that the use of effective core potentials for replacing the core electrons in connection with density functional calculations leads to errors in equilibrium bond lengths of ∼0.001 Å for systems composed of first row elements and 0.005-0.010 Å for systems composed of second row elements. The corresponding errors for harmonic vibrational frequencies are a few cm in both cases. These errors are slightly larger than the errors from all-electron calculations using a triple zeta type basis sets. There is little difference in the effective core potential error for the two different exchange-correlation potentials tested.
Original languageEnglish
JournalChemical Physics Letters
Volume412
Issue1-3
Pages (from-to)12-15
Number of pages4
ISSN0009-2614
DOIs
Publication statusPublished - 2005
Externally publishedYes

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