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Does Basis Set Superposition Error Significantly Affect Post-CCSD(T) Corrections?
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DOI：10.1002/jcc.70007.png)
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摘要
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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$$ {(Q)}_{\Lambda}-(Q) $$ or T4-Q$$ {T}_4-(Q) $$ especially so. In contrast, for atomization energies, the T3-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 T3-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).
Keyword:
basis set superposition error (BSSE)
noncovalent interactions
post-CCSD(T) correlation effects
thermochemistry
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分享收藏High-accuracy extrapolated ab initio thermochemistry.: III.: Additional improvements and overview
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