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Re: Different basis sets for different atoms

Alex Granovsky
gran@classic.chem.msu.su


Dear Henrique,

1. Firefly does not have TPSS functional implemented.

2. Go to "Downloads" section of Firefly web server, near the end of the page you'll find archives with Ahlrichs' basis sets definitions.

Download them and construct a mixed basis set picking up appropriate
definitions and changing basis set names to something like "mixed".
It is sufficient to pick up only those elements you are using in your  
$data group. Save your basis set definition to any file filename

Add the following line:

 $basis gbasis=mixed extfil=.t. $end

and then provide the $data group as usual.

Finally run Filefly and add the -b option as follows:

firefly options -b filename

Note you may need to use fully qualified file name for filename

Hope this helps.

Kind regards,
Alex Granovsky








On Fri Jan 29 '16 7:25pm, Henrique C. S. Junior wrote
-----------------------------------------------------
>Dear Firefly list,
>This is my first attempt using Firefly, so, I'm sorry if this is a simple question.
>I'm usually working with transition metals and I, in fact, did some calculations using ORCA and NWchem before with TPSS/Def2-TZVPP for the heavy atoms and Def2-SVP for the light ones; now, I want to use Firefly to analyze NBOs and NAOs, so my question is: Does Firefly have the functional TPSS implemented? I remember to read in some place that Firefly does not have Def2-* basis set implemented, can someone provide me an example on how to use external basis sets and how to set them for each atom?

>Thanks in advance


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