TheoDORE

Version 3.0 of the TheoDORE wavefunction analysis package is available. Download the current version below.

New features of 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)]

Note: TheoDORE 3 has a modified user interface. To use TheoDORE call

theodore theoinp

theodore analyze_tden

theodore analyze_nos

etc.

Full release notes

Version 2.3 of the TheoDORE wavefunction analysis package is available. Download the current version below.

New features of 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)

Full release notes: