TheoDORE 2.0 (beta)

TheoDORE 2.0 (beta)
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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
Size: 11 M
Version: 2.0