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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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| Published in: | Molecules (Basel, Switzerland) Switzerland), 2019-10, Vol.24 (20), p.3810 |
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| Main Authors: | , , , |
| Format: | Article |
| Language: | English |
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| cited_by | cdi_FETCH-LOGICAL-c493t-33163913edecbf18c0e91f6cea9394c2d96dbd0fd48d28501b8b139ab9fd18f73 |
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| cites | cdi_FETCH-LOGICAL-c493t-33163913edecbf18c0e91f6cea9394c2d96dbd0fd48d28501b8b139ab9fd18f73 |
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| container_issue | 20 |
| container_start_page | 3810 |
| container_title | Molecules (Basel, Switzerland) |
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| creator | Vidal Vidal, Ángel de Vicente Poutás, Luis Carlos Nieto Faza, Olalla López, Carlos Silva |
| 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. |
| doi_str_mv | 10.3390/molecules24203810 |
| format | article |
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| 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 |
| title | On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error |
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