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

Alex Granovsky
gran@classic.chem.msu.su


Dear Wibren & Luca,

another solution is to use input file preprocessing feature of Firefly
as shown in this example (note it must be used together with -i command line option).
Please let us know if you need more details or comments on this.

Kind regards,
Alex Granovsky



On Mon Apr 16 '12 3:13pm, Luca Maidich wrote
--------------------------------------------
>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
>Luca


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