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

Solntsev Pasha
solntsev@univ.kiev.ua


You can run FF with ANY basis. In your case download http://classic.chem.msu.su/gran/gamess/pvxz.zip 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: https://bse.pnl.gov/bse/portal

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 "http://en.wikipedia.org/wiki/Basis_set_%28chemistry%29", 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,
>Gordon


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