different basis set by list of atoms


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Forum Vet
Yes, It is possible by using different labels for the same element as in the example below


start bas

geometry
 fe1 0. 0. 0.
 fe2 0. 0. 2.5
end

basis
 fe1 library lanl2dz_ecp
 fe2 library ahlrichs_pvdz
end

ecp
 fe1 library lanl2dz_ecp
end

task dft