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

25 November 2020, Version 2
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

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 [opens in a new tab]
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

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.13173176.v2
D O I: 10.26434/chemrxiv.13173176.v2 [opens in a new tab]

Funding

NKFIA-124293

Author’s competing interest statement

No conflict of interest

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