| 4:36:48 AM PDT - Thu, May 30th 2013 |
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Dear NWChem users and developers,
Using the QM/MM module, I met a little trouble to define different basis sets to the same kind of atoms.
How you know, when a pure DFT calculation is run, to define the different basis sets, it is only necessary to use different symbols for the atoms like:
H library "6-31G"
H17 library "6-311G**"
but in QM/MM I can't do it. I tried to use the atom symbols in the geometry file .pdb, the same format used in prepare module, or to change the symbol in *-active.pdb file,and other, but all of this test were not helpful.
Could you suggest me the right way to do it?
Thanks a lot
Ale
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