How to define different basis sets for the same kind of atom in QM/MM job?

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3:36:48 AM PDT - Thu, May 30th 2013
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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9:18:18 AM PDT - Wed, Jun 19th 2013
Currently you cannot define different basis sets for the same elements.

Marat

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6:48:33 AM PDT - Thu, Jun 20th 2013
Thanks for both the answers.

Ale


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