Release of TheoDORE 2.1

Version 2.1 of the TheoDORE wavefunction analysis package is available. To download the current version, please scroll down.

New features of TheoDORE 2.1:

TheoDORE – Download

Download the newest release of the TheoDORE wavefunction analysis program – TheoDORE 2.2

Size: 12 MB
Version: 2.2
Published: June 3, 2020

Full release notes:

TheoDORE 2.1

  • Support for DFT/MRCI
  • Support for Q-Chem 5.2/5.3
  • De-excitation measure (Phe)
  • Improvements in plot_Om_bars.py
  • Natural orbital analysis

TheoDORE 2.0.2

  • Fix for runs without openbabel

TheoDORE 2.0.1

  • Updated Orca interface
  • Support for all elements of the periodic table

TheoDORE 2.0

  • Compatibility with TM >= 7.2
  • Some bugfixes related to python3

TheoDORE 2.0_beta

  • Compatibility to python3 (Max Menger)
  • Conditional electron densities
  • 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)
  • Volume integrals for vmd_plots.py

TheoDORE 1.7.2

  • Automatic fragment generation (analyze_correlations.py) by Sebastian Mai
  • Fix for ricc2 with symmetry + read_binary + Om_formula=2
  • Improved orbkit interface

TheoDORE 1.7.1

  • ORCA: read binary file

TheoDORE 1.7

  • Interface to orbkit for extended orbital/density plotting capabilities

TheoDORE 1.6

  • Lowdin orthogonalization for CT numbers
  • Improved algorithm for Omega matrix computation
  • Support for spin-orbit coupled states (ADF)
  • DFTB+ interface (Ljiljana Stojanovic)
  • Improved support for Molcas/libwfa

TheoDORE 1.5.1

  • New interface for ADF (reading only the TAPE21 file)

TheoDORE 1.5

  • Interface to Newton-X (plot_graph_nx.py)
  • Interface to dgrid for plotting (dgrid_prep.py)
  • Interface to gnuplot (plot_graph.py)
  • Interface to VMD for plotting (vmd_plots.py)
  • New script for transition density matrix overlap
  • Restart option for analyze_tden.py
  • Minor bug fixes

TheoDORE 1.4

  • Population analysis of MOs
  • Interface to Terachem
  • Parse libwfa output (parse_libwfa.py)
  • Support for MOLCAS/libwfa
  • Script for fragment decomposition (plot_frag_decomp.py)
  • More flexible spectrum generation (spectrum.py)

TheoDORE 1.3

  • Interface for ADF
  • cclib taken as part of the distribution
  • Electron/hole entanglement entropy
  • Automatic fragment definition by element

TheoDORE 1.2.2

  • Crucial bugfix for all cclib jobs

TheoDORE 1.2.1

  • Fixes for Q-Chem and Turbomole read-out
  • Automatic file detection for babel.py

TheoDORE 1.2

  • Extended output for e/h populations
  • Support for Q-Chem/CC computations
  • Fragment charge differences (experimental)
  • User input

TheoDORE 1.1.4

  • Bugfix for e/h correlation plots

TheoDORE 1.1.3

  • Create Molden files directly from cclib output
  • Enhanced exciton analysis
  • Support for Mayer bond order analysis
  • Add spectrum.py script for generating a convoluted spectrum
  • Improved print out

TheoDORE 1.1.2

  • Support for MOLCAS rassi calculations
  • Some adjustments for Q-Chem 4.3
  • Fix for FIREFLY ECP computations

TheoDORE 1.1.1

  • Improved output and graphics

TheoDORE 1.1

  • Interface to cclib for parsing of ORCA, Gaussian, GAMESS and other programs
  • Parsing of binary files for ricc2 response vector read-out
  • New script plot_graph.py for convenient generation of graphs
  • New script convert_table.py for creating tables in LaTeX format
  • Additional Utility scripts

TheoDORE 1.0

  • First release

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