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

02 November 2020, Version 1
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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