Quantifying Intramolecular Basis Set Superposition Errors

Quentin Pitteloud, Peter Wind, Stig Rune Jensen, Luca Frediani, Frank Jensen*

*Corresponding author af dette arbejde

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Abstract

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.

OriginalsprogEngelsk
TidsskriftJournal of Chemical Theory and Computation
Vol/bind19
Nummer17
Sider (fra-til)5863-5871
Antal sider9
ISSN1549-9618
DOI
StatusUdgivet - sep. 2023

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