The performance of CIPSI on the ground state electronic energy of benzene

Following the recent work of Eriksen et al. [J. Phys. Chem. Lett. 11, 8922 (2020)], we report the performance of the configuration interaction using a perturbative selection made iteratively method on the non-relativistic frozen-core correlation energy of the benzene molecule in the cc-pVDZ basis. F...

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Veröffentlicht in:The Journal of chemical physics 2020-11, Vol.153 (17), p.176101-176101
Hauptverfasser: Loos, Pierre-François, Damour, Yann, Scemama, Anthony
Format: Artikel
Sprache:eng
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Zusammenfassung:Following the recent work of Eriksen et al. [J. Phys. Chem. Lett. 11, 8922 (2020)], we report the performance of the configuration interaction using a perturbative selection made iteratively method on the non-relativistic frozen-core correlation energy of the benzene molecule in the cc-pVDZ basis. Following our usual protocol, we obtain a correlation energy of −863.4 mEh, which agrees with the theoretical estimate of −863 mEh proposed by Eriksen et al. [J. Phys. Chem. Lett. 11, 8922 (2020)] using an extensive array of highly accurate new electronic structure methods.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0027617