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
Published in:Molecules (Basel, Switzerland) Switzerland), 2019-10, Vol.24 (20), p.3810
Main Authors: Vidal Vidal, Ángel, de Vicente Poutás, Luis Carlos, Nieto Faza, Olalla, López, Carlos Silva
Format: Article
Language:English
Subjects:
Accuracy
Affinity
Base Pairing
Basicity
basis set errors
bsse
Chemical bonds
Chemical Phenomena
Chemical speciation
Chemistry
Computational Chemistry - methods
Deoxyribonucleic acid
Dimerization
DNA
Energy
Entropy
Errors
Free energy
Gibbs free energy
Models, Molecular
Normal Distribution
Organic chemistry
proton affinity
Protons
Quantum Theory
relative energies
Supramolecular compounds
Vapor phases
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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
1420-3049
DOI:10.3390/molecules24203810