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Re: Is it possible to define 2 or more bases for 1 atom type in BASIS.LIB?

Luca Maidich

Good morning Wibren,
yes, it is possible to define more than one basis set for each atom in a single BASIS.LIB file as long as they do not have the same name, i.e. not the same string to call them as in your attached file.
The problem arises when you try to load these two different basis set on the same type of atom, in your case carbon. As far as I know the only workaround is to manually define the basis set in the $DATA deck, like in the attached files (NewLinearDep), I know that it could be annoying with many atoms.
In your case the input could be shortened because the 6-31G(d) basis set is stored internally in firefly, have a look at the attached files (NewLinearDep2).
I know that this sounds like a "quick and dirty" solution but at least works :)

Kind Regards

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[ example.tar.gz ] Example files.

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