multiplicity problem in open-shell dft


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Gets Around
Quote:Brose Dec 2nd 5:17 am
The blank line in the geometry may need to be removed. The structure still looks strange, the carbonyls dangling might need to be bonded to something else. Perhaps hydrogen to make an 'aldehyde'? Again, just blindly guessing since I do not know the project.


Actually that first paragraph shows Histidine amino acid and the second shows the co-ordinates of Aspartate.
I have tried removing the space but it showed same 'bas_tag_lib: tag does not refer to an atom' error message.
I specifically needed the data for interaction of 17th and 18th atom, so tried the bsse approach with rest of molecule treating them as interacting monomer.

So, a little help with the code would be highly useful.
thank you..