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Re: Program to Generate $DATA for me, external basis sets

Jim Kress

You can also use Chemcraft to generate an input file which add basis sets not contained within Firefly.


On Fri Jan 30 '15 2:42am, Adam wrote
>Hi there,
>Due to various infrastructure-related issues, I would preferably like to be able to be able to take a set of coordinates of carbon and hydrogen atoms, and create a basis set for a Firefly calculation to include directly in the $DATA. I'm looking for a program or way to take coordinates of an atom made in a molecule maker like Avogadro or Gabedit and then feed them into a program or make one myself that generates the basis set for those coordinates, based on cc-pvdz. Since I'm a broke college student, free would be great. I've attached an example of what I mean.

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