Felix Plasser

ok! If I remember correctly it's different whether you use read_binary or not ...

Hi Janko, The problem is in the way the de-excitations (Y-vector) is handled. It is an interesting question to think about what de-excitations mean physically and how to include them appropriately in TheoDORE. But, otherwise, it's nothing to worry about. Some more information here: https://sourceforge.net/p/theodore-qc/discussion/bugs_questions/thread/75478126fa/ https://sourceforge.net/p/theodore-qc/discussion/bugs_questions/thread/5a930e1c79/ https://github.com/felixplasser/theodore-qc/issues/...

Hi, I have performed TDDFT calculations on the same system using both ORCA and Turbomole, ensuring that the settings were as similar as possible. While the ground state and excitation energies are nearly identical, after performing a transition density matrix analysis with TheDORE I get relatively big differences in the Om values for one of the states (state 4, see below). Is this expected behaviour, or could it indicate an error on my part? Kind regards, Janko tden_summ.txt for the ORCA calculation:...

Yes, let's start with that. You can upload are tar archive here, or send me via email.

ok... does it work for you if you run theodore independently, outside of SHARC?

Dear Prof Plasser The issue with the version clash is solved, Thank you for the help, but unfortinatly. diffrent error accured: Traceback (most recent call last): File "/storage/homefs/jc22p286/TheoDORE/TheoDORE_3.1.1/bin/theodore", line 6, in <module> run() File "/storage/homefs/jc22p286/TheoDORE/TheoDORE_3.1.1/colt/colt.py", line 386, in __call__ return self._cls.from_commandline(*args, description=self.description, ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/storage/homefs/jc22p286/TheoDORE/TheoDORE_3.1.1/colt/colt.py",...

Dear Prof Plasser The issue with the version clash is solved, Thank you for the help, but unfortinatly. diffrent error accured: Traceback (most recent call last): File "/storage/homefs/jc22p286/TheoDORE/TheoDORE_3.1.1/bin/theodore", line 6, in <module> run() File "/storage/homefs/jc22p286/TheoDORE/TheoDORE_3.1.1/colt/colt.py", line 386, in __call__ return self._cls.from_commandline(*args, description=self.description, ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/storage/homefs/jc22p286/TheoDORE/TheoDORE_3.1.1/colt/colt.py",...

Hi, the command has to be: string = 'theodore analyze_tden' And you have to make sure that the correct TheoDORE version is activated: source /storage/homefs/jc22p286/TheoDORE/TheoDORE_3.1.1/setpaths.bash (or change the version appropriately in SHARC) You error message comes from TheoDORE 2.4 . So, there is a clash with versions.