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Does basis set superposition error significantly affect post-CCSD(T) corrections?
- Publication Year :
- 2024
-
Abstract
- 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 $(Q)_\Lambda - (Q)$ or $T_4 - (Q)$ especially so. In contrast, for atomization energies, the $T_3-(T)$ CP correction can reach about 0.05 \kcalmol~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 $T_3-(T)$ applied in both W4 and HEAT thermochemistry protocols.<br />Comment: 5 pages
- Subjects :
- Physics - Chemical Physics
Subjects
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.2408.10034
- Document Type :
- Working Paper