| 7:47:47 AM PST - Fri, Jan 22nd 2016 |
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Hi all,
I am setting up QM/MM calculations and want to separate the QM region into a center ring with a larger basis set than the rest of the QM region because of the computation costs.
I am aware that one can change the basis set in the input for different atoms, but is it also possible to define a basis set according to a fragment number of xyz-position, i.e., a different basis set for the same atom in different positions?
If so, what is the best way to approach this? The full QM region is 108 atoms large, the central ring only ~20.
Thank you!
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