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. 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. [ABSTRACT FROM AUTHOR]