Matches in SemOpenAlex for { <https://semopenalex.org/work/W4236025451> ?p ?o ?g. }
Showing items 1 to 78 of
78
with 100 items per page.
- W4236025451 abstract "<p>[Final version of record available at http://dx.doi.org/10.1071/CH17588]</p><p>The S66 benchmark for noncovalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. It is found that post-MP2 “high-level corrections” are treated adequately well using a combination of CCSD(F12*) with (aug-)cc-pVTZ-F12 basis sets on the one hand, and (T) extrapolated from conventional CCSD(T)/heavy-aug-cc-pV{D,T}Z on the other hand. Implications for earlier benchmarks on the larger S66x8 problem set in particular, and for accurate calculations on noncovalent interactions in general, are discussed. At a slight cost in accuracy, (T) can be considerably accelerated by using sano-V{D,T}Z+ basis sets, while half-counterpoise CCSD(F12*)(T)/cc-pVDZ-F12 offers the best compromise between accuracy and computational cost.<br></p>" @default.
- W4236025451 created "2022-05-12" @default.
- W4236025451 creator A5045258596 @default.
- W4236025451 creator A5058573585 @default.
- W4236025451 creator A5062367420 @default.
- W4236025451 creator A5073463542 @default.
- W4236025451 date "2017-12-11" @default.
- W4236025451 modified "2023-09-24" @default.
- W4236025451 title "The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit" @default.
- W4236025451 doi "https://doi.org/10.26434/chemrxiv.5597905" @default.
- W4236025451 hasPublicationYear "2017" @default.
- W4236025451 type Work @default.
- W4236025451 citedByCount "0" @default.
- W4236025451 crossrefType "posted-content" @default.
- W4236025451 hasAuthorship W4236025451A5045258596 @default.
- W4236025451 hasAuthorship W4236025451A5058573585 @default.
- W4236025451 hasAuthorship W4236025451A5062367420 @default.
- W4236025451 hasAuthorship W4236025451A5073463542 @default.
- W4236025451 hasBestOaLocation W42360254512 @default.
- W4236025451 hasConcept C112887158 @default.
- W4236025451 hasConcept C11413529 @default.
- W4236025451 hasConcept C121332964 @default.
- W4236025451 hasConcept C121864883 @default.
- W4236025451 hasConcept C12426560 @default.
- W4236025451 hasConcept C13280743 @default.
- W4236025451 hasConcept C134306372 @default.
- W4236025451 hasConcept C137277065 @default.
- W4236025451 hasConcept C151201525 @default.
- W4236025451 hasConcept C177264268 @default.
- W4236025451 hasConcept C185592680 @default.
- W4236025451 hasConcept C185798385 @default.
- W4236025451 hasConcept C199360897 @default.
- W4236025451 hasConcept C205649164 @default.
- W4236025451 hasConcept C2524010 @default.
- W4236025451 hasConcept C32909587 @default.
- W4236025451 hasConcept C33923547 @default.
- W4236025451 hasConcept C41008148 @default.
- W4236025451 hasConcept C62520636 @default.
- W4236025451 hasConcept C65956243 @default.
- W4236025451 hasConcept C92664086 @default.
- W4236025451 hasConceptScore W4236025451C112887158 @default.
- W4236025451 hasConceptScore W4236025451C11413529 @default.
- W4236025451 hasConceptScore W4236025451C121332964 @default.
- W4236025451 hasConceptScore W4236025451C121864883 @default.
- W4236025451 hasConceptScore W4236025451C12426560 @default.
- W4236025451 hasConceptScore W4236025451C13280743 @default.
- W4236025451 hasConceptScore W4236025451C134306372 @default.
- W4236025451 hasConceptScore W4236025451C137277065 @default.
- W4236025451 hasConceptScore W4236025451C151201525 @default.
- W4236025451 hasConceptScore W4236025451C177264268 @default.
- W4236025451 hasConceptScore W4236025451C185592680 @default.
- W4236025451 hasConceptScore W4236025451C185798385 @default.
- W4236025451 hasConceptScore W4236025451C199360897 @default.
- W4236025451 hasConceptScore W4236025451C205649164 @default.
- W4236025451 hasConceptScore W4236025451C2524010 @default.
- W4236025451 hasConceptScore W4236025451C32909587 @default.
- W4236025451 hasConceptScore W4236025451C33923547 @default.
- W4236025451 hasConceptScore W4236025451C41008148 @default.
- W4236025451 hasConceptScore W4236025451C62520636 @default.
- W4236025451 hasConceptScore W4236025451C65956243 @default.
- W4236025451 hasConceptScore W4236025451C92664086 @default.
- W4236025451 hasLocation W42360254511 @default.
- W4236025451 hasLocation W42360254512 @default.
- W4236025451 hasOpenAccess W4236025451 @default.
- W4236025451 hasPrimaryLocation W42360254511 @default.
- W4236025451 hasRelatedWork W2375657 @default.
- W4236025451 hasRelatedWork W2463997 @default.
- W4236025451 hasRelatedWork W2799863 @default.
- W4236025451 hasRelatedWork W3848466 @default.
- W4236025451 hasRelatedWork W69902 @default.
- W4236025451 hasRelatedWork W7198858 @default.
- W4236025451 hasRelatedWork W834906 @default.
- W4236025451 hasRelatedWork W9304517 @default.
- W4236025451 hasRelatedWork W9877987 @default.
- W4236025451 hasRelatedWork W9998339 @default.
- W4236025451 isParatext "false" @default.
- W4236025451 isRetracted "false" @default.
- W4236025451 workType "article" @default.