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. F...

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Veröffentlicht in:	The Journal of chemical physics 2020-11, Vol.153 (17), p.176101-176101
Hauptverfasser:	Loos, Pierre-François, Damour, Yann, Scemama, Anthony
Format:	Artikel
Sprache:	eng
Schlagworte:	Benzene Chemical Sciences Configuration interaction Configuration management Electronic structure Hydrocarbons or physical chemistry Theoretical and
Online-Zugang:	Volltext
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