Release of TheoDORE 2.2

Version 2.2 of the TheoDORE wavefunction analysis package is available. Download the current version below.

New features of TheoDORE 2.2:

  • Support for spin-unrestricted calculations (by Sebastian Mai) – currently only tested for ORCA
  • Substituent-induced electron localization (SIEL) as described in Chem. Sci. 2020, 10.1039/D0SC01684E
TheoDORE – Download

Download the newest release of the TheoDORE wavefunction analysis program – TheoDORE 2.2

Size: 12 MB
Version: 2.2
Published: June 3, 2020

Full release notes:

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Directional excitations in photosensitisers

Characterising excited states in transition metal complexes by looking at pictures of orbitals can be a tedious task. Even more, it is hard to eliminate personal in the process and produce quantitative results. In a study led by Pedro Sánchez-Murcia from the University of Vienna, we have taken a closer look at this problem in the case of various substituted complexes deriving from the archetype Ru(bpy)3 with the aim of quantifying how different substituents influence the localisation of the excited electron. The result is presented in the article “Orbital-free photophysical descriptors to predict directional excitations in metal-based photosensitizers,” which just appeared in Chemical Science.

Paper: TheoDORE electronic structure analysis

The paper TheoDORE: A toolbox for a detailed and automated analysis of electronic excited state computations just appeared in the Journal of Chemical Physics in a special issue on Electronic Structure Software. Please, take a look if you are interested in speeding up the analysis of your excited-state computations. If you are already a user of TheoDORE, you can learn about the latest developments and obtain a compact overview of the underlying theory.

Two Preprints: Wavefunction analysis

Two new preprints dealing with the analysis of excited-state electronic wavefunctions are available from ChemRxiv.

First, a quick summary of the TheoDORE package: TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations.

Second, a more extensive paper exploring how far we can use information from excited-state wavefunction analysis tools to understand excitation energies beyond the molecular orbital picture. The energy of a correlated electron-hole pair is derived using diagrammatic techniques and this information is further used for a graphical depiction in terms of different charge distributions and their electrostatic potentials. Doing so turned out not as easy as hoped for but was very exciting. Find more here: Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture by P. Kimber and F. Plasser.

Talk: Excited states of transition metal complexes

On Thursday, 20/06, Felix will give a talk at the CECAM workshop on Theoretical and Computational Inorganic Photochemistry in Toulouse. This talk will discuss how excited states in transition metal complexes can be assigned completely automatically without ever looking at an orbital. It is shown how this method can be used for a high-throughput analysis of excited states as well as for benchmarking excited-state computations. Finally, a quick outlook will be given on how correlation effects can be visualised using a newly developed tool for computing conditional electron/hole densities.

You can download the slides here:

Release of TheoDORE 2.0 (beta)

Version 2.0 of the TheoDORE wavefunction analysis package has been released, download below. The two main features of TheoDORE 2.0 are the computation of conditional electron densities and compatibility with python3.

Conditional electron densities can be used for the visualisation of excited-state electron correlation, see ChemPhotoChem (2019). Below, the application of this method to a PPV oligomer is shown. Here, the probe hole (red) is always fixed on the terminal phenyl ring and the different shapes for the conditional electron density (blue) for the first six excited states is observed. One can see that for the different states the electron is either repelled, attracted or unaffected by the hole.

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Talk at QBIC IV in Bath

On 5 September, Felix Plasser will give a talk entitled “Transition Metal Complex Excited States: Turning Numbers into Chemical Insight” at the Quantum-Bio-Inorganic Chemistry Conference IV in Bath. The talk will discuss the automatic assignment of excited-state character for transition metal complexes and present some recent results about using conditional electron densities for visualising excited-state correlation effects.

You can download the slides here: