ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
2 files

Improved Description of Charge Transfer Potential Energy Surfaces via Spin-Component Scaled CC2 and ADC(2) Methods

preprint
revised on 25.11.2020, 12:12 and posted on 25.11.2020, 13:19 by Attila Tajti, Balázs Kozma, Péter Szalay
The performance of spin-component scaled variants of the popular CC2 and ADC(2) methods is evaluated for CT states, following benchmark strategies of earlier studies. The results show the capability of spin-component scaled approaches to reduce the large errors of their regular counterparts to a significant extent.

Funding

NKFIA-124293

History

Email Address of Submitting Author

tat@chem.elte.hu

Institution

Institute of Chemistry, ELTE Eötvös Loránd University

Country

Hungary

ORCID For Submitting Author

0000-0002-7974-6141

Declaration of Conflict of Interest

No conflict of interest

Exports