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

Attila Tajti; Balázs Kozma; Péter Szalay

doi:10.26434/chemrxiv.13173176.v1

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

02 November 2020, Version 1

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Abstract

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.

Keywords

charge Transfer States

CC2

ADC(2)

spin-component scaling

coupled-cluster singles doubles level

excited states

Supplementary materials

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Now Published

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

Attila Tajti, Balázs Kozma, Péter G. Szalay journal article

Journal of Chemical Theory and Computation , Volume 17, Issue 1

Online publication date: Dec 16, 2020

Version History

Nov 25, 2020 Version 2

Nov 02, 2020 Version 1

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The content is available under CC BY NC ND 4.0

DOI

10.26434/chemrxiv.13173176.v1

Funding

NKFIA-124293

Author’s competing interest statement

No conflict of interest

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

Authors

Abstract

Keywords

Supplementary materials

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Now Published

Version History

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DOI

Funding

Author’s competing interest statement

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