AI Article Synopsis
- The study highlights the often-overlooked intramolecular basis set superposition error (BSSE) and its impact on molecular properties, emphasizing its relevance beyond just large molecules.
- This error has mainly been discussed in the context of non-covalent interactions like dimerization, but this work aims to broaden its significance across various types of electronic structure calculations.
- The researchers argue that BSSE is particularly prominent when small or insufficiently large basis sets are used, indicating a need for careful consideration in computational chemistry.
Article Abstract
The magnitude of intramolecular basis set superposition error (BSSE) is revealed via computing systematic trends in molecular properties. This type of error is largely neglected in the study of the chemical properties of small molecules and it has historically been analyzed just in the study of large molecules and processes dominated by non-covalent interactions (typically dimerization or molecular complexation and recognition events). In this work we try to provide proof of the broader prevalence of this error, which permeates all types of electronic structure calculations, particularly when employing insufficiently large basis sets.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6832644 | PMC |
| http://dx.doi.org/10.3390/molecules24203810 | DOI Listing |
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