Felix Plasser

Ok, thanks for your response. Regarding PyQuante, I was just mentioning it because it is explicitly mentioned on the documentation: https://cclib.github.io/data_notes.html#gbasis I think that PyQuante will have the same problems...

Hi Sebastian, I'll have a look. This should not be too hard to solve.

I see. The problem with Orca is that it prints so many different versions of the excitation energies. Maybe the cleanest solution is to get rid of cclib altogether and...

It looks like the excitation energies are on the binary file. Then we have everything we need to do it without cclib. I'll have a look.

I separated out the Orca interface to not use cclib at all. This is something I wanted to do for a while because there are a number of errors of...

For your example, I am using the following input file ~~~~ rtype="orca" rfile="orca.out" mo_file="orca.molden.input" read_binary=True jmol_orbitals=False molden_orbitals=False Om_formula=2 eh_pop=1 comp_ntos=True print_OmFrag=True output_file="tden_summ.txt" prop_list=['Om', 'POSi', 'POSf', 'PR', 'CT', 'PRNTO', 'Z_HE', 'RMSeh']...

Just as a note, to include it into the main branch, I'll have to - [x] Change documentation - [x] Look at defaults in theoinp

ok! I'll move this over to the main branch. This mixed cclib interface has caused problems before. So, it's good to separate it out ...

Hi, thanks for writing. What do you mean exactly? The Gaussian job finishes and then TheoDORE gets stuck? I am happy to have a look if you post the gaussian...

or: divide into fragments + block diagonalization