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Molecules
Volume 24
Issue 20
10.3390/molecules24203810
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Article

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

by
Ángel Vidal Vidal
1,2,
Luis Carlos de Vicente Poutás
1,
Olalla Nieto Faza
2,3 and
Carlos Silva López
1,2,*
1
Departamento de Química Orgánica, Facultade de Química, Universidade de Vigo, 36310 Vigo, Spain
2
CITACA, Agri-Food Research and Transfer Cluster, Campus da Auga, University of Vigo, 32004 Ourense, Spain
3
Departamento de Química Orgánica, Facultade de Ciencias, Universidade de Vigo, 32004 Ourense, Spain
*
Author to whom correspondence should be addressed.
Academic Editor: Diego Andrada
Molecules 2019, 24(20), 3810; https://doi.org/10.3390/molecules24203810
Received: 8 October 2019 / Revised: 16 October 2019 / Accepted: 18 October 2019 / Published: 22 October 2019
(This article belongs to the Special Issue Modern Computational Methods for Chemical Bonding and Reactivity)
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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. View Full-Text
Keywords: BSSE; proton affinity; basis set errors; relative energies BSSE; proton affinity; basis set errors; relative energies
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MDPI and ACS Style

Vidal Vidal, Á.; de Vicente Poutás, L.C.; Nieto Faza, O.; Silva López, C. On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error. Molecules 2019, 24, 3810. https://doi.org/10.3390/molecules24203810

AMA Style

Vidal Vidal Á, de Vicente Poutás LC, Nieto Faza O, Silva López C. On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error. Molecules. 2019; 24(20):3810. https://doi.org/10.3390/molecules24203810

Chicago/Turabian Style

Vidal Vidal, Ángel, Luis C. de Vicente Poutás, Olalla Nieto Faza, and Carlos Silva López. 2019. "On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error" Molecules 24, no. 20: 3810. https://doi.org/10.3390/molecules24203810

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