S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods
The S66x8 noncovalent interactions benchmark has been re-evaluated at the "sterling silver" level, using explicitly correlated MP2-F12 near the complete basis set limit, CCSD(F12*)/aug-cc-pVTZ-F12, and a (T) correction from conventional CCSD(T)/sano-V{D,T}Z+ calculations. The revised refer...
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ftunivnewengland:oai:rune.une.edu.au:1959.11/56022 2023-10-09T21:55:03+02:00 S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods Santra, Golokesh Semidalas, Emmanouil Mehta, Nisha Karton, Amir School of Science and Technology orcid:0000-0002-7981-508X Martin, Jan M L 2022-11-07 https://hdl.handle.net/1959.11/56022 https://rune.une.edu.au/web/retrieve/2e2ca4b6-39ee-4238-967a-9c87d3d41d9c en eng Royal Society of Chemistry 10.1039/D2CP03938A ARC/FT170100373 https://hdl.handle.net/1959.11/56022 https://rune.une.edu.au/web/retrieve/2e2ca4b6-39ee-4238-967a-9c87d3d41d9c une:1959.11/56022 UNE Green http://creativecommons.org/licenses/by/4.0/ Computational chemistry Journal Article 2022 ftunivnewengland 2023-09-18T22:27:53Z The S66x8 noncovalent interactions benchmark has been re-evaluated at the "sterling silver" level, using explicitly correlated MP2-F12 near the complete basis set limit, CCSD(F12*)/aug-cc-pVTZ-F12, and a (T) correction from conventional CCSD(T)/sano-V{D,T}Z+ calculations. The revised reference values differ by 0.1 kcal mol-1 RMS from the original Hobza benchmark and its revision by Brauer et al., but by only 0.04 kcal mol-1 RMS from the "bronze" level data in Kesharwani et al., Aust. J. Chem., 2018, 71, 238– 248. We then used these to assess the performance of localized-orbital coupled cluster approaches with and without counterpoise corrections, such as PNO-LCCSD(T) as implemented in MOLPRO, DLPNO-CCSD(T1) as implemented in ORCA, and LNO-CCSD(T) as implemented in MRCC, for their respective "Normal", "Tight", and "very Tight" settings. We also considered composite approaches combining different basis sets and cutoffs. Furthermore, in order to isolate basis set convergence from domain truncation error, for the aug-cc-pVTZ basis set we compared PNO, DLPNO, and LNO approaches with canonical CCSD(T). We conclude that LNO-CCSD(T) with very tight criteria performs very well for "raw" (CP-uncorrected), but struggles to reproduce counterpoise-corrected numbers even for very very criteria: this means that accurate results can be obtained using either extrapolation from basis sets large enough to quench basis set superposition error (BSSE) such as aug-cc-pV{Q,5}Z, or using a composite scheme such as Tight{T,Q} + 1.11[vvTight(T) Tight(T)]. In contrast, PNO-LCCSD(T) works best with counterpoise, while performance with and without counterpoise is comparable for DLPNO-CCSD(T1). Among more economical methods, the highest accuracies are seen for dRPA75- D3BJ, ωB97M-V, ωB97M(2), revDSD-PBEP86-D4, and DFT(SAPT) with a TDEXX or ATDEXX kernel. Article in Journal/Newspaper Orca Research UNE - University of New England at Armidale, NSW Australia |
institution |
Open Polar |
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Research UNE - University of New England at Armidale, NSW Australia |
op_collection_id |
ftunivnewengland |
language |
English |
topic |
Computational chemistry |
spellingShingle |
Computational chemistry Santra, Golokesh Semidalas, Emmanouil Mehta, Nisha Karton, Amir School of Science and Technology orcid:0000-0002-7981-508X Martin, Jan M L S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods |
topic_facet |
Computational chemistry |
description |
The S66x8 noncovalent interactions benchmark has been re-evaluated at the "sterling silver" level, using explicitly correlated MP2-F12 near the complete basis set limit, CCSD(F12*)/aug-cc-pVTZ-F12, and a (T) correction from conventional CCSD(T)/sano-V{D,T}Z+ calculations. The revised reference values differ by 0.1 kcal mol-1 RMS from the original Hobza benchmark and its revision by Brauer et al., but by only 0.04 kcal mol-1 RMS from the "bronze" level data in Kesharwani et al., Aust. J. Chem., 2018, 71, 238– 248. We then used these to assess the performance of localized-orbital coupled cluster approaches with and without counterpoise corrections, such as PNO-LCCSD(T) as implemented in MOLPRO, DLPNO-CCSD(T1) as implemented in ORCA, and LNO-CCSD(T) as implemented in MRCC, for their respective "Normal", "Tight", and "very Tight" settings. We also considered composite approaches combining different basis sets and cutoffs. Furthermore, in order to isolate basis set convergence from domain truncation error, for the aug-cc-pVTZ basis set we compared PNO, DLPNO, and LNO approaches with canonical CCSD(T). We conclude that LNO-CCSD(T) with very tight criteria performs very well for "raw" (CP-uncorrected), but struggles to reproduce counterpoise-corrected numbers even for very very criteria: this means that accurate results can be obtained using either extrapolation from basis sets large enough to quench basis set superposition error (BSSE) such as aug-cc-pV{Q,5}Z, or using a composite scheme such as Tight{T,Q} + 1.11[vvTight(T) Tight(T)]. In contrast, PNO-LCCSD(T) works best with counterpoise, while performance with and without counterpoise is comparable for DLPNO-CCSD(T1). Among more economical methods, the highest accuracies are seen for dRPA75- D3BJ, ωB97M-V, ωB97M(2), revDSD-PBEP86-D4, and DFT(SAPT) with a TDEXX or ATDEXX kernel. |
format |
Article in Journal/Newspaper |
author |
Santra, Golokesh Semidalas, Emmanouil Mehta, Nisha Karton, Amir School of Science and Technology orcid:0000-0002-7981-508X Martin, Jan M L |
author_facet |
Santra, Golokesh Semidalas, Emmanouil Mehta, Nisha Karton, Amir School of Science and Technology orcid:0000-0002-7981-508X Martin, Jan M L |
author_sort |
Santra, Golokesh |
title |
S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods |
title_short |
S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods |
title_full |
S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods |
title_fullStr |
S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods |
title_full_unstemmed |
S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods |
title_sort |
s66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods |
publisher |
Royal Society of Chemistry |
publishDate |
2022 |
url |
https://hdl.handle.net/1959.11/56022 https://rune.une.edu.au/web/retrieve/2e2ca4b6-39ee-4238-967a-9c87d3d41d9c |
genre |
Orca |
genre_facet |
Orca |
op_relation |
10.1039/D2CP03938A ARC/FT170100373 https://hdl.handle.net/1959.11/56022 https://rune.une.edu.au/web/retrieve/2e2ca4b6-39ee-4238-967a-9c87d3d41d9c une:1959.11/56022 |
op_rights |
UNE Green http://creativecommons.org/licenses/by/4.0/ |
_version_ |
1779318843759394816 |