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 |
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| container_title | The Journal of chemical physics |
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| creator | Loos, Pierre-François Damour, Yann Scemama, Anthony |
| description | 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. |
| doi_str_mv | 10.1063/5.0027617 |
| format | Article |
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| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Benzene Chemical Sciences Configuration interaction Configuration management Electronic structure Hydrocarbons or physical chemistry Theoretical and |
| title | The performance of CIPSI on the ground state electronic energy of benzene |
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