Energetics of (H2O)20isomers by means of F12 canonical and localized coupled cluster methods

Nitai Sylvetsky; Jan M.L. Martin

doi:10.1063/5.0049720

Energetics of (H₂O)₂₀isomers by means of F12 canonical and localized coupled cluster methods

Nitai Sylvetsky, Jan M.L. Martin^*

^*Corresponding author for this work

Research output: Contribution to journal › Editorial › peer-review

4 Citations (Scopus)

Abstract

We consider the performance of combined PNO-F12 approaches for the interaction energies of water clusters as large as (H2O)20 by comparison to canonical CCSD(T)/CBS reference values obtained through n-body decomposition of post-MP2 corrections. We find that PNO-LCCSD(T)-F12b approaches with "Tight"cutoffs are generally capable of reproducing canonical CCSD(T) interaction energies to within ∼0.25% and isomerization energies to ∼1.5%, while requiring only a fraction of the canonical computational cost. However, basis set convergence patterns and effect of counterpoise corrections are more erratic than for canonical calculations, highlighting the need for canonical benchmarks on closely related systems.

Original language	English
Article number	020003
Journal	AIP conference proceedings
Volume	2343
DOIs	https://doi.org/10.1063/5.0049720
Publication status	Published - 30 Mar 2021
Event	International Conference of Computational Methods in Sciences and Engineering 2020, ICCMSE 2020 - Crete, Greece Duration: 29 Apr 2020 → 3 May 2020

Funding

Research at Weizmann was funded by the Israel Science Foundation (grant 1358/15) and by the Estate of Emile Mimran. NS acknowledges a doctoral fellowship from the Feinberg Graduate School at the Weizmann Institute. The authors would like to thank Profs. Frank Neese and Hans-Joachim Werner for helpful discussions.

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

Access to Document

10.1063/5.0049720Licence: Unspecified

https://arxiv.org/abs/2002.01749Licence: Other

Cite this

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title = "Energetics of (H2O)20isomers by means of F12 canonical and localized coupled cluster methods",

abstract = "We consider the performance of combined PNO-F12 approaches for the interaction energies of water clusters as large as (H2O)20 by comparison to canonical CCSD(T)/CBS reference values obtained through n-body decomposition of post-MP2 corrections. We find that PNO-LCCSD(T)-F12b approaches with {"}Tight{"}cutoffs are generally capable of reproducing canonical CCSD(T) interaction energies to within ∼0.25\% and isomerization energies to ∼1.5\%, while requiring only a fraction of the canonical computational cost. However, basis set convergence patterns and effect of counterpoise corrections are more erratic than for canonical calculations, highlighting the need for canonical benchmarks on closely related systems.",

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N2 - We consider the performance of combined PNO-F12 approaches for the interaction energies of water clusters as large as (H2O)20 by comparison to canonical CCSD(T)/CBS reference values obtained through n-body decomposition of post-MP2 corrections. We find that PNO-LCCSD(T)-F12b approaches with "Tight"cutoffs are generally capable of reproducing canonical CCSD(T) interaction energies to within ∼0.25% and isomerization energies to ∼1.5%, while requiring only a fraction of the canonical computational cost. However, basis set convergence patterns and effect of counterpoise corrections are more erratic than for canonical calculations, highlighting the need for canonical benchmarks on closely related systems.

AB - We consider the performance of combined PNO-F12 approaches for the interaction energies of water clusters as large as (H2O)20 by comparison to canonical CCSD(T)/CBS reference values obtained through n-body decomposition of post-MP2 corrections. We find that PNO-LCCSD(T)-F12b approaches with "Tight"cutoffs are generally capable of reproducing canonical CCSD(T) interaction energies to within ∼0.25% and isomerization energies to ∼1.5%, while requiring only a fraction of the canonical computational cost. However, basis set convergence patterns and effect of counterpoise corrections are more erratic than for canonical calculations, highlighting the need for canonical benchmarks on closely related systems.

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