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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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 |
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1724983818916462592 |