| 8:43:30 AM PDT - Wed, Oct 5th 2016 |
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Hi,
I would run a geometry optimization with two different basis set for two different large groups of atoms.
In particular the first group is 345 atoms and the second is 54 atoms
first group --> basis set lanl2dz
second group --> basis set Ahlrichs pVDZ...
in guassian09, for example, is possible define list of basis set as
1-345 --> lanl2dz
346-399 --> Ahlrichs pVDZ.
with nwchem 6.6 is possible?
regards
Marcel
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