Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces.
Attila TajtiLevente TulipánPéter G SzalayPublished in: Journal of chemical theory and computation (2019)
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.
Keyphrases
- density functional theory
- room temperature
- diffusion weighted imaging
- diffusion weighted
- single molecule
- energy transfer
- mental health
- molecular dynamics
- human health
- copy number
- contrast enhanced
- magnetic resonance imaging
- escherichia coli
- gene expression
- computed tomography
- magnetic resonance
- electron transfer
- climate change