theodore_paper.pdf (3.03 MB)
TheoDORE: a toolbox for a detailed and automated analysis of electronic excited state computations
The advent of ever more powerful excited-state electronic structure methods has lead to a tremendous increase in the
predictive power of computation but it has also rendered the analysis of these computations more and more challenging and time-consuming. TheoDORE tackles this problem through providing tools for post-processing excited-state
computations, which automate repetitive tasks and provide rigorous and reproducible descriptors. Interfaces are available for ten different quantum chemistry codes and a range of excited-state methods implemented therein. This article provides an overview of three popular functionalities within TheoDORE, a fragment-based analysis for assigning
state character, the computation of exciton sizes for measuring charge transfer, and the natural transition orbitals used
not only for visualisation but also for quantifying multiconfigurational character. Using the examples of an organic
push-pull chromophore and a transition metal complex, it is shown how these tools can be used for a rigorous and
automated assignment of excited-state character. In the case of a conjugated polymer, we venture beyond the limits of
the traditional molecular orbital picture to uncover spatial correlation effects using electron-hole correlation plots and
conditional densities
History
School
- Science
Department
- Chemistry
Published in
Journal of Chemical PhysicsVolume
152Issue
8Publisher
AIP PublishingVersion
- AM (Accepted Manuscript)
Publisher statement
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Journal of Chemical Physics, 152 (8), 084108 and may be found at https://aip.scitation.org/doi/abs/10.1063/1.5143076?journalCode=jcp.Acceptance date
2020-01-28Publication date
2020-02-26ISSN
0021-9606eISSN
1089-7690Publisher version
Language
- en
Depositor
Dr Felix Plasser Deposit date: 5 February 2020Article number
084108Usage metrics
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