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

25 November 2020, Version 2
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

Title
Description
Actions
Title
SupportingInformation
Description
Actions

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.