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

Pierre-Francois Loos (1) , Yann Damour , Anthony Scemama (1)

1 GMO - Groupe THEO (LCPQ)

Following the recent work of Eriksen et al. [arXiv:2008.02678], we report the performance of the \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) 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 $-863.4(5)$ m$E_h$ which agrees with the theoretical estimate of $-863$ m$E_h$ proposed by Eriksen et al. using an extensive array of highly-accurate new electronic structure methods.

Domaines: Chimie théorique et/ou physique

Pierre-Francois Loos, Yann Damour, Anthony Scemama. The performance of CIPSI on the ground state electronic energy of benzene. Journal of Chemical Physics, 2020, 153 (17), pp.176101. ⟨10.1063/5.0027617⟩. ⟨hal-02922278v2⟩