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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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
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spelling doaj-9170fb914d824239ba9b3ceccc5f439d2020-11-25T01:55:20ZengMDPI AGMolecules1420-30492019-10-012420381010.3390/molecules24203810molecules24203810On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition ErrorÁngel Vidal Vidal0Luis Carlos de Vicente Poutás1Olalla Nieto Faza2Carlos Silva López3Departamento de Química Orgánica, Facultade de Química, Universidade de Vigo, 36310 Vigo, SpainDepartamento de Química Orgánica, Facultade de Química, Universidade de Vigo, 36310 Vigo, SpainCITACA, Agri-Food Research and Transfer Cluster, Campus da Auga, University of Vigo, 32004 Ourense, SpainDepartamento de Química Orgánica, Facultade de Química, Universidade de Vigo, 36310 Vigo, SpainThe 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.https://www.mdpi.com/1420-3049/24/20/3810bsseproton affinitybasis set errorsrelative energies
collection DOAJ
language English
format Article
sources DOAJ
author Ángel Vidal Vidal
Luis Carlos de Vicente Poutás
Olalla Nieto Faza
Carlos Silva López
spellingShingle Ángel Vidal Vidal
Luis Carlos de Vicente Poutás
Olalla Nieto Faza
Carlos Silva López
On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error
Molecules
bsse
proton affinity
basis set errors
relative energies
author_facet Ángel Vidal Vidal
Luis Carlos de Vicente Poutás
Olalla Nieto Faza
Carlos Silva López
author_sort Ángel Vidal Vidal
title On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error
title_short On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error
title_full On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error
title_fullStr On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error
title_full_unstemmed On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error
title_sort on the use of popular basis sets: impact of the intramolecular basis set superposition error
publisher MDPI AG
series Molecules
issn 1420-3049
publishDate 2019-10-01
description 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.
topic bsse
proton affinity
basis set errors
relative energies
url https://www.mdpi.com/1420-3049/24/20/3810
work_keys_str_mv AT angelvidalvidal ontheuseofpopularbasissetsimpactoftheintramolecularbasissetsuperpositionerror
AT luiscarlosdevicentepoutas ontheuseofpopularbasissetsimpactoftheintramolecularbasissetsuperpositionerror
AT olallanietofaza ontheuseofpopularbasissetsimpactoftheintramolecularbasissetsuperpositionerror
AT carlossilvalopez ontheuseofpopularbasissetsimpactoftheintramolecularbasissetsuperpositionerror
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