Felix Plasser

Hi, Omega values of 0.8 is something typical that you would get for singly excited states with ab initio methods. This is just a signature of correlation but not actually doubly excited character. I would say partial doubly excited character starts at Om < 0.7. And a fully doubly excited state would have Om < 0.2

Hi, it looks like the line overflows after "92". So, maybe you can just enter a line break after where it says 92. And then hopefully it works ...

OpenMolcas does not have the traditional interface with the .om files. I thought it would be simpler to just have one interface

Hi, it looks like the line overflows after "92". So, maybe you can just enter a blank line after where it says 92. And then hopefully it works ...

Hi Leonardo, let me give a quick summary The driver script is here https://github.com/felixplasser/theodore-qc/blob/main/theodore/actions/analyze_tden_soc.py The actual operations happen here https://github.com/felixplasser/theodore-qc/blob/main/theodore/lib_soc.py What we'd need to do is write a file_parser_orca_soc which acts in analogy to file_parser_adf_soc https://github.com/felixplasser/theodore-qc/blob/main/theodore/lib_soc.py#L147 The main question is to find where the SOCs between the excited...

Hi, there are no plans to do so from my side, but it should be fairly easy to do. I can give you some guidance if you want to give it a try. -Felix

yes ... there is analyze_tden_unr for open shells and analyze_tden_es2es for state-to-state transitions. But it's not possible to do both together. Generally, I suggest using our implementation in Q-Chem for more sophisticated workflows

Hi, there is theodore analyze_tden_es2es this should do the job. Some info here https://theodore-qc.sourceforge.io/docs/usage.html The input is pretty much the same as with normal calculations, you just have to specify the reference state. -Felix