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|a 10.1002/jcc.70007
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|a eng
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|a Fishman, Vladimir
|e verfasserin
|4 aut
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|a Does Basis Set Superposition Error Significantly Affect Post-CCSD(T) Corrections?
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|c 2025
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 04.01.2025
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a © 2024 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC.
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|a We have investigated the title question for both a subset of the W4-11 total atomization energies benchmark, and for the A24x8 noncovalent interactions benchmark. Overall, counterpoise corrections to post-CCSD(T) contributions are about two orders of magnitude less important than those to the CCSD(T) interaction energy. Counterpoise corrections for connected quadruple substitutions (Q) are negligible, and Q Λ - Q $$ {(Q)}_{\Lambda}-(Q) $$ or T 4 - Q $$ {T}_4-(Q) $$ especially so. In contrast, for atomization energies, the T 3 - T $$ {T}_3-(T) $$ counterpoise correction can reach about 0.05 kcal/mol for small basis sets like cc-pVDZ, thought it rapidly tapers off with cc-pVTZ and especially aug-cc-pVTZ basis sets. It is reduced to insignificance by the extrapolation of T 3 - T $$ {T}_3-(T) $$ applied in both W4 and HEAT thermochemistry protocols. In noncovalent dimers, the differential BSSE on post-CCSD(T) correlation contributions is negligible even in basis sets as small as the unpolarized split-valence cc-pVDZ(no d)
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|a Journal Article
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|a basis set superposition error (BSSE)
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|a noncovalent interactions
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|a post‐CCSD(T) correlation effects
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|a thermochemistry
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|a Semidalas, Emmanouil
|e verfasserin
|4 aut
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|a Shepelenko, Margarita
|e verfasserin
|4 aut
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| 700 |
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|a Martin, Jan M L
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 46(2025), 1 vom: 05. Jan., Seite e70006
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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|g volume:46
|g year:2025
|g number:1
|g day:05
|g month:01
|g pages:e70006
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|u http://dx.doi.org/10.1002/jcc.70007
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