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

Pierre-François Loos; Yann Damour; Anthony Scemama

doi:10.1063/5.0027617

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arXiv · 2008.11145

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

Pierre-François Loos·Yann Damour·Anthony Scemama

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Abstract

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 $-863.4$ 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.

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Pierre-François Loos, Yann Damour, Anthony Scemama. 2020-08-25. The performance of CIPSI on the ground state electronic energy of benzene. https://doi.org/10.1063/5.0027617

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