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TheoDORE: a toolbox for a detailed and automated analysis of electronic excited state computations

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posted on 2020-02-06, 13:17 authored by Felix PlasserFelix Plasser
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 Physics

Volume

152

Issue

8

Publisher

AIP Publishing

Version

  • 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

2020-01-28

Publication date

2020-02-26

ISSN

0021-9606

eISSN

1089-7690

Language

  • en

Depositor

Dr Felix Plasser Deposit date: 5 February 2020

Article number

084108

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