Analytical nuclear gradients for electron-attached and electron-detached states for the second-order algebraic diagrammatic construction scheme combined with frozen-density embedding

2020 ◽  
Vol 152 (17) ◽  
pp. 174109 ◽  
Author(s):  
Jing Liu ◽  
Christof Hättig ◽  
Sebastian Höfener
Keyword(s):  
Second Order ◽  
Construction Scheme ◽  
Order Algebraic

scholarly journals Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces

2019 ◽  
Author(s):  
Attila Tajti ◽  
Levente Tulipan ◽  
Péter Szalay
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Canonical Form ◽  
Potential Energy Surfaces ◽  
Second Order ◽  
Spin Component ◽  
Excitation Energies ◽  
Order Algebraic ◽  
Energy Surfaces

In a recent paper of this Journal (Tajti and Szalay, JCTC 2019, 15, 5523) we have shown that failures of the CC2 method to describe Rydberg excited states, as well as potential energy surfaces of certain valence excited states can be cured by spin-component scaled (SCS) versions SCS-CC2 and SOS-CC2 by a large extent. In this paper, the related and popular Second Order Algebraic Diagrammatic Construction (ADC(2)) method and its SCS variants are inspected with the previously established methodology. The results reflect the similarity of the CC2 and ADC(2) models, showing identical problems in the case of the canonical form and the same improvement when spin-component-scaling is applied.

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