TheoDORE 2.0
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Version 2.0 of the wavefunction analysis program TheoDORE. New features of TheoDORE 2.0:
- Compatibility to TM >= 7.2
- Some bugfixes related to python3
Also in 2.0_beta version:
- 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: 11.8 M
Version: 2.0