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TheoDORE wiki

Welcome to the TheoDORE documentation wiki!

Visit the Quick start page or read the detailed documentation topics:

• Installation

• Input generation: theoinp

• Transition density matrix analysis: analyze_tden.py, analyze_tden_unr.py, analyze_tden_soc.py

• State and difference density matrix analysis: analyze_sden.py, analyze_NOs.py

• Analysis of chemical shielding: plot_VIST.py

• Plotting routines

• Exporting / plotting orbitals and densities

• Information about supported quantum chemical programs

• Complete list of keywords

• Utility scripts

If you have any questions, you may either use the comment function in the wiki, write to the discussion forum or send me an email to f.plasser(at)lboro.ac.uk.

Project Members:

• Felix Plasser (admin)
• Gunter Hermann
• Maximilian Menger
• Patrick Kimber
• Sebastian Mai

The wiki uses Markdown syntax.