Accurate full configuration interaction correlation energy estimates for five- and six-membered rings

• URL: http://arxiv.org/abs/2108.00321v2
• Date: Thu, 26 Aug 2021 21:48:32 GMT
• Title: Accurate full configuration interaction correlation energy estimates for five- and six-membered rings
• Authors: Yann Damour and Micka\"el V\'eril and F\'abris Kossoski and Michel Caffarel and Denis Jacquemin and Anthony Scemama and Pierre-Fran\c{c}ois Loos
• Abstract summary: We report accurate full configuration interaction (FCI) frozen-core correlation energy estimates for twelve five- and six-membered ring in the standard correlation-consistent double-$zeta$ Dunning basis set (cc-pVDZ) The respective performance and convergence properties of several popular and widely-used families of single-reference quantum chemistry methods are investigated.
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• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: 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.

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