Different basis sets for the same atoms/molecules
Just Got Here
7:47:47 AM PST - Fri, Jan 22nd 2016
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!

Forum Vet
10:58:57 AM PST - Fri, Jan 22nd 2016
The following input will put different basis sets for the two different lithium labeled atoms (li1 and li2)


start li1li2

geometry
 li1 0.  0. 0.
 li2 0.  0. 1.5
end

basis
 li1 library 6-31g*
 li2 library 6-31g**
end

task scf


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