Hello everybody,
I have also experienced problems while generating *.wfn wavefunction files with Turbomole (Version 5.9 and 5.10). Some of the testruns worked nicely (single molecule of water, benzene), others deliver very curious results within AIM2000 (water dimer, substituted benzene structures). I need these files for further analysis within the QTAIM theory. If I generate these files with Gaussian03 Rev C.02, they are fine and work perfectly, but if I try to create them within Turbomole, the format is somewhat mixed up. I figured out, that the sequence of CENTRE/CENTER ASSIGNMENTS (no matter if written with "RE" or "ER") is different, but that the corresponding EXPONENTS are the same. Unfortunately also the TYPE ASSIGNMENTS are mixed up and I could not find matching values for the values given for each MO.
I would like to know, weather there is some information freely available on the format of *.wfn files, so that I can figure out how to get the right values at the right place. molden2wfn does not work on our machines.
Greetings
tcsh