TheoDORE – Tutorial

An updated version of the tutorial for the TheoDORE wavefunction analysis program is ready, thanks to Patrick. The tutorial can be downloaded here:

For the newest version of the code go here:

In the tutorial, we explain the process of creating conditional electron densities for visualising electron correlation (ChemPhotoChem 2019, 3, 702). The figure below shows a comparison between the ionic and covalent singlet and triplet B3u states of naphthalene.

The tutorial also explains the creation of bar graphs for a compact representation of excited-state character (see Coord. Chem. Rev., 2018, 361, 74 and ChemRxiv.11395314). In the picture below, the excited states of an iridium complex are decomposed into metal-to-ligand charge transfer (MLCT), ligand-to-ligand charge transfer (LLCT), and ligand centred (LC) contributions. The lowest six states are all dominated by MLCT character but the presented analysis clearly shows that the first three have enhanced LC character compared to the latter three.

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