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TheoDORE – Tutorial

6371 Downloads

Tutorial for the TheoDORE wavefunction analysis program.

Note: The user interface has changed in version 3.0. To call TheoDORE run

theodore theoinp
theodore analyze_tden
theodore analyze_nos
...

Size: 2.5 MB

Version: 3.0

442 Downloads

A toolbox for analysing structure-property relationships in functional molecules interacting with light

854 Downloads

Understanding electronic excitation energies within and beyond the molecular orbital picture

405 Downloads

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

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

678 Downloads

Analysis of Transition Metal Complex Excited States: Turning Numbers into Chemical Insight

113 Downloads

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