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Re: Can I run cc-pVTZ using Firefly v7.1?

Solntsev Pasha

You can run FF with ANY basis. In your case download external basis
and unpack them into some directory LIBDIR

Put this string into your input file
$BASIS GBASIS=cc-pvtz extfil=.t. $END

and run FF with key -b LIBDIR/cc-pvtz.lib

Check also this page:

Best, Pavel.

On Thu Mar 11 '10 10:51am, Gordon wrote
>I would like to learn how to run geo opts using DFT B3LYP cc-pVTZ with FIREFLY (with the upshot being calculation of NMR shieldings, to be performed using WinGamess).  Is it possible?  When I create the input file for FIREFLY (Gabedit), in the "Basis - Basis set" drop-down menu, I see only "Triple Zeta Valence", which prints to the input as "GBASIS=TZV".  Using WinGamess, cc-pVTZ prints to the input as "GBASIS=CCT", so I could guess these basis sets are not equivalent (not sure).  I have checked on "", where under the correlation-consistent basis sets, "other split-valence basis sets" are listed, where "TZV" appears, but it is not clear to me if they are equivalent.

>Looking to the Firefly-input pdf, I see the function counts are not the same for TZV as compared with cc-pVTZ.  I have looked in all the downloaded FIREFLY sample inputs, and not found an example to go by.  Have also seen the MP2/cc-pVTZ for C-60 fullerene on the web-site, but also no mention of "GBASIS=CCT" in the input file.  There must be a way to do this.  I would appreciate very much if someone would help with this.  Yes I can do this using WinGamess already, but I would like to use FIREFLY exclusively, except for NMR shielding calcs.

>Kind regards,

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