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Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces

preprint
submitted on 28.10.2019, 14:48 and posted on 30.10.2019, 21:35 by Attila Tajti, Levente Tulipan, Péter Szalay
In a recent paper of this Journal (Tajti and Szalay, JCTC 2019, 15, 5523) we have shown that failures of the CC2 method to describe Rydberg excited states, as well as potential energy surfaces of certain valence excited states can be cured by spin-component scaled (SCS) versions SCS-CC2 and SOS-CC2 by a large extent. In this paper, the related and popular Second Order Algebraic Diagrammatic Construction (ADC(2)) method and its SCS variants are inspected with the previously established methodology. The results reflect the similarity of the CC2 and ADC(2) models, showing identical problems in the case of the canonical form and the same improvement when spin-component-scaling is applied.

Funding

The National Research, Innovation and Development Fund (NKFIA) Grant No. 124293

History

Email Address of Submitting Author

szalay@chem.elte.hu

Institution

ELTE Eötvös Loránd University

Country

Hungary

ORCID For Submitting Author

0000-0003-1885-3557

Declaration of Conflict of Interest

none

Version Notes

First version submitted

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in Journal of Chemical Theory and Computation

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