On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error

On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error

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 larg...

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Bibliographic Details
Main Authors: Ángel Vidal Vidal, Luis Carlos de Vicente Poutás, Olalla Nieto Faza, Carlos Silva López
Format: Article
Language:English
Published: MDPI AG 2019-10-01
Series:Molecules
Subjects:
bsse
proton affinity
basis set errors
relative energies
Online Access:https://www.mdpi.com/1420-3049/24/20/3810
Description
Summary: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.
ISSN:1420-3049

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