Release of TheoDORE 3.1

Version 3.1 of the TheoDORE wavefunction analysis package is available. Download the current version below.

New features of TheoDORE 3.1

• Transition charges for ionic/covalent states
• Fixes for Q-Chem EOM-CC and fchk
• Fixes for Columbus, Turbomole

Full release notes

TheoDORE 3.0

• New user interface and documentation
• Improvement for VIST (plot_vist)
• Improvements for natural orbital analysis (analyze_nos) including unrestricted orbitals
• LOC for ionic states (analyze_tden)
• Jmol densities (jmol_mos)
• State-to-state TDM
• Updated ADF interface
• ONETEP interface
• Excitation number, modified from [DOI: 10.1021/acs.jctc.7b00963, see 10.1039/D2SC06990C]

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