TheoDORE 2.0 (beta)

Version 2.0 (beta) of the wavefunction analysis program TheoDORE. New features of TheoDORE 2.0:

• Conditional electron densities for the visualisation of excited-state electron correlation, see ChemPhotoChem (2019).
• Compatibility to python3 (by Max Menger)
• Plot dipole and quadrupole moments (draw_moments.py)
• Plot vibrations in Jmol (jmol_vibs.py)
• Simple script for analyzing geometry optimiziations (cc_opt.py)
• Support for fchk files from Q-Chem
• Automatic plotting of state characters (plot_Om_bars.py), see Coord. Chem. Rev., 361, 74-97 (2018).
• Volume integrals for vmd_plots.py