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

Attila Tajti | Zendy; Levente Tulipán | Zendy; Péter G. Szalay | Zendy

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

Author(s) -

Attila Tajti,

Levente Tulipán,

Péter G. Szalay

Publication year - 2019

Publication title -

journal of chemical theory and computation

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.001

H-Index - 185

eISSN - 1549-9626

pISSN - 1549-9618

DOI - 10.1021/acs.jctc.9b01065

Subject(s) - excited state , valence (chemistry) , excitation , component (thermodynamics) , rydberg formula , scaling , computer science , algebraic number , spin (aerodynamics) , energy (signal processing) , similarity (geometry) , statistical physics , physics , mathematics , quantum mechanics , artificial intelligence , thermodynamics , ion , mathematical analysis , geometry , image (mathematics) , ionization

In a recent paper of this journal ( Tajti ; ; Szalay . J. Chem. Theory Comput. 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 to 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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