Literature DB >> 31820977

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

Attila Tajti1, Levente Tulipán1, Péter G Szalay1.   

Abstract

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.

Year:  2019        PMID: 31820977     DOI: 10.1021/acs.jctc.9b01065

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN: 1549-9618            Impact factor:   6.006


  2 in total

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Authors:  Abhishek Sirohiwal; Frank Neese; Dimitrios A Pantazis
Journal:  J Chem Theory Comput       Date:  2021-02-10       Impact factor: 6.006

2.  A Theoretical Perspective on the Actinic Photochemistry of 2-Hydroperoxypropanal.

Authors:  Emanuele Marsili; Antonio Prlj; Basile F E Curchod
Journal:  J Phys Chem A       Date:  2022-07-28       Impact factor: 2.944

  2 in total

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