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Quantifying Intramolecular Basis Set Superposition Errors
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DOI：10.1021/acs.jctc.3c00693.png)
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Abstract
En 中文
We show that medium-sized Gaussian basis sets lead tosignificantintramolecular basis set superposition errors at Hartree-Fockand density functional levels of theory, with artificial stabilizationof compact over extended conformations for a 186 atom deca-peptide.Errors of & SIM;80 and & SIM;10 kJ/mol are observed, with polarizeddouble zeta and polarized triple zeta quality basis sets, respectively.Two different procedures for taking the basis set superposition errorinto account are tested. While both reduce the error, it appears thatpolarized quadruple zeta basis sets are required to reduce the errorbelow a few kJ/mol. Alternatively, the basis set superposition errorcan be eliminated using multiresolution methods based on Multiwavelets.
Keywords:
GAUSSIAN-BASIS SETS
MULTIRESOLUTION QUANTUM-CHEMISTRY
MOLECULAR-ORBITAL METHODS
AB-INITIO
COUNTERPOISE CORRECTION
FORCE-FIELD
ENERGIES
CONFORMATIONS
DISPERSION
VALENCE
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