TheoDORE Files

Download the newest TheoDORE release and tutorial.

TheoDORE 2.4
- Visualization of chemical shielding tensors (VIST) [DOI: 10.1002/ejoc.202100352]
- New pytest verification system

TheoDORE 2.3
- Compute (unpaired) densities using orbkit
- Fix for theo_test.bash
- Fix for ORCA osc. strengths
- Old RASSI interface removed (was not working properly)

TheoDORE 2.2
- Unrestricted computations in Orca (Sebastian Mai)
- Substituent-induced electron localization (SIEL) [DOI: 10.1039/D0SC01684E]

TheoDORE 2.1
- Support for DFT/MRCI
- Support for Q-Chem 5.2/5.3
- De-excitation measure (Phe) [DOI: 10.1039/D0CP00369G]
- 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