Version 3.1.1

TheoDORE 3.1.1

• Fix for QTa values

Version 3.1

TheoDORE 3.1

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

WARNING: QTa values are off by a factor squareroot(2) in this version

Note that TheoDORE 3 has a new user interface.

Call, for example

theodore -h
theodore theoinp
theodore analyze_tden

Version 3.0

TheoDORE 3.0

• New user interface and documentation
• LOC for ionic states (analyze_tden)
• Analysis of unrestricted NOs (analyze_nos)
• Improvement for VIST (plot_vist)
• Jmol densities (jmol_mos)

Note that TheoDORE 3 has a new user interface.

Call, for example

theodore -h
theodore theoinp
theodore analyze_tden

Version 3.0 alpha

Pre-release of TheoDORE 3.0

Note that TheoDORE 3 has a new user interface.

Call, for example

theodore -h
theodore theoinp
theodore analyze_tden

TheoDORE 3.0_alpha

• New user interface and documentation
• State-to-state TDM
• Updated ADF interface
• ONETEP interface
• Update to analyze_nos
• Excitation number, modified from DOI: 10.1021/acs.jctc.7b00963

Version 2.4

TheoDORE 2.4

• Visualization of chemical shielding tensors (VIST), DOI: 10.1002/ejoc.202100352
• New pytest verification system