Accurate full configuration interaction correlation energy estimates for five- and six-membered rings
| Autor: | Damour, Yann, Véril, Mickaël, Kossoski, Fábris, Caffarel, Michel, Jacquemin, Denis, Scemama, Anthony, Loos, Pierre-François |
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| Rok vydání: | 2021 |
| Předmět: | |
| Zdroj: | J. Chem. Phys. 155, 134104 (2021) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1063/5.0065314 |
| Popis: | Following our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of Eriksen \textit{et al.} [\href{https://doi.org/10.1021/acs.jpclett.0c02621}{J.~Phys.~Chem.~Lett.~\textbf{11}, 8922 (2020)}] on the same system, we report accurate full configuration interaction (FCI) frozen-core correlation energy estimates for twelve five- and six-membered ring molecules in the standard correlation-consistent double-$\zeta$ Dunning basis set (cc-pVDZ). Our FCI correlation energy estimates, with estimated error smaller than 1 millihartree, are based on energetically optimized-orbital selected configuration interaction (SCI) calculations performed with the \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) algorithm. Having at our disposal these accurate reference energies, the respective performance and convergence properties of several popular and widely-used families of single-reference quantum chemistry methods are investigated. In particular, we study the convergence properties of i) the M{\o}ller-Plesset perturbation series up to fifth-order (MP2, MP3, MP4, and MP5), ii) the iterative approximate coupled-cluster series CC2, CC3, and CC4, and iii) the coupled-cluster series CCSD, CCSDT, and CCSDTQ. The performance of the ground-state gold standard CCSD(T) as well as the completely renormalized CC model, CR-CC(2,3), are also investigated. Comment: 13 pages, 5 figures |
| Databáze: | arXiv |
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