The performance of CIPSI on the ground state electronic energy of benzene
Pierre-François Loos, Yann Damour, Anthony Scemama
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.
Topics & Concepts
Ground stateEnergy (signal processing)Work (physics)Electronic structureBenzenePhysicsElectronic correlationCorrelationMoleculeAtomic physicsChemistryPotential energySelection (genetic algorithm)Electronic systemsMaterials scienceConfiguration interactionComputational chemistryState (computer science)Computational physicsSeries (stratigraphy)Statistical physicsMolecular physicsAtomic electron transitionAdvanced Chemical Physics StudiesAdvanced Physical and Chemical Molecular InteractionsQuantum, superfluid, helium dynamics