Version 1.7 of the excited state wavefunction analysis package TheoDORE has been released (download here or at the bottom of this page). TheoDORE 1.7 features an interface to ORBKIT, which provides extended plotting capabilities for transition densities, electron/hole densities, and orbitals.
Using the TheoDORE/ORBKIT interface, grid files in cube format are created. These cube files can subsequently be opened with typical visualization programs such as VMD. For automated plotting in VMD, the vmd_plots.py utility of TheoDORE can be used. Above, the transition densities of the first four singlet excited state of a phenylene-vinylene oligomer are shown.
Download version 1.7.2 of the wavefunction analysis program TheoDORE below. New features of TheoDORE 1.7.2:
- Automatic fragment generation (analyze_correlations.py) by Sebastian Mai
- Fix for ricc2 with symmetry + read_binary + Om_formula=2
- Improved orbkit interface
- ORCA: read binary file
- Interface to orbkit for extended orbital/density plotting capabilities