TheoDORE – Tutorial

TheoDORE – Tutorial
6812 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

Talk 2020-01-10 York

Talk 2020-01-10 York
457 Downloads

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

TheoDORE 2.0

TheoDORE 2.0
420 Downloads

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

TheoDORE 2.0 (beta)

TheoDORE 2.0 (beta)
120 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
Size: 11 M
Version: 2.0

Talk 2019-03-29 Warwick

Talk 2019-03-29 Warwick
518 Downloads

Talk at the Computational Molecular Science Meeting in Warwick

Understanding ionic and covalent wavefunction character without valence bond theory

Talk 2019-01-28 Nottingham

Talk 2019-01-28 Nottingham
565 Downloads

Seminar Talk at the University of Nottingham

New Tools for Computational Photochemistry: Wavefunction Analysis and Dynamics