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Quantifying Intramolecular Basis Set Superposition Errors

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  • Quentin Pitteloud, UiT The Arctic University of Norway
  • ,
  • Peter Wind
  • Stig Rune Jensen, UiT The Arctic University of Norway
  • ,
  • Luca Frediani, UiT The Arctic University of Norway
  • ,
  • Frank Jensen

We show that medium-sized Gaussian basis sets lead to significant intramolecular basis set superposition errors at Hartree-Fock and density functional levels of theory, with artificial stabilization of compact over extended conformations for a 186 atom deca-peptide. Errors of ∼80 and ∼10 kJ/mol are observed, with polarized double zeta and polarized triple zeta quality basis sets, respectively. Two different procedures for taking the basis set superposition error into account are tested. While both reduce the error, it appears that polarized quadruple zeta basis sets are required to reduce the error below a few kJ/mol. Alternatively, the basis set superposition error can be eliminated using multiresolution methods based on Multiwavelets.

Original languageEnglish
JournalJournal of Chemical Theory and Computation
Pages (from-to)5863-5871
Number of pages9
Publication statusPublished - 12 Sept 2023

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