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Updated: Dec 1, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
The performance of CIPSI on the ground state electronic energy of benzene
Pierre-François Loos1, Yann Damour1, Anthony Scemama1
1Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France.
Abstract:
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.
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