Felix Plasser

maybe similar to localized normal modes: http://scitation.aip.org/content/aip/journal/jcp/130/8/10.1063/1.3077690

Within TheoDORE 3, you'll have to do something like `string = 'theodore analyze_tden'` The file `analyze_tden.py` is not an executable.

Hi Sebastian, yes, the remaining output is the same as before. So, this should be all compatible. Maybe the easiest way is to check if the file `$THEODIR/bin/theodore` exists. If...

Hi Sebastian, I recently released Version 3.2 https://github.com/felixplasser/theodore-qc/releases/ This has the standalone Orca interface (`rtype=orca`)), which is more stable and runs with SOC. I had another chat with @jakobcasa ,...

ok ... I think someone else reported the same problem. I'll have to look through the workflow when I have some time. The `analyze_tden_unr` workflow is a bit of a...

I see, the sourceforge post is also from you. Anyway, let's keep it as issue and I'll look at it when I have a bit of time

It crashes at this point. https://github.com/felixplasser/theodore-qc/blob/69deda98ffee576da8a13da05d069555194e2b9e/theodore/actions/analyze_tden.py#L132 I guess something like this would fix it (with the second line added) ~~~~python3 os.chdir('ALPHA') tdena_alpha.compute_all_OmAt() if 'at_lists' in ioptions: tdena_alpha.compute_all_OmFrag() if ioptions['print_OmFrag']: tdena_alpha.fprint_OmFrag()...

ok ... do you mean you get exactly the same error or you get the analogous error but for the beta spin electrons? I forgot to say: The same change...

Your file works because it contains `at_lists`. And then, because `at_lists` are present, the code goes into `compute_all_OmFrag()`. And because that is run, the `state['Om']` is present. But if you...

ok, great! I will pull this through to the main version for the next release