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

Alex Granovsky

Dear Adam,

I'm sorry for late reply.

Did you check Firefly's preprocessing capabilities? It may be a case
they are sufficient for your purposes. Check this sample:

To activate preprocessing you should run it using

 firefly -i Mn-QDPT-sex.inp 

command line option.

Kind regards,
Alex Granovsky

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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