TheoDORE 1.0 release

The first version of the Theoretical Density, Orbital Relaxation, and Exciton analysis package TheoDORE is released. You can find the project's homepage here, download the package from here, or check out the documentation wiki.

The central feature of this analysis are the electron-hole correlation plots of the charge transfer numbers (as shown in the top part of the figure). These allow you to get a two-dimensional representation of correlations between the electron and hole quasiparticles involved in the excitation. In other words: this analysis allows you to detect dynamic charge separation effects even in the absense of any net charge transfer. In the lower panel, a natural transition orbital is shown, which is convenient and compact way to represent an excited state.

Formally, the above quantities are defined with respect to the transition density matrix (1TDM). But, if you are satisfied with approximate results, then you can simply use the response vector of the quantum chemical method and regard it as the 1TDM. This way we extended TheoDORE to work with the Columbus, Turbomole, and Q-Chem packages and support for ADC, CC, TDDFT, and multi-reference methods is available (more information).

There is also support for the analysis of state and difference density matrices: Analysis of effectively unpaired electrons, attachment/detachment analysis, and a population analysis of the resulting densities.