CCL:G: Difference between Gaussian 09's SVP,TZVP and def2-svp, and def2-tzvp?

[Brian Skinn <bskinn(!)alum.mit.edu>]

Bradley,

There are significant differences between the two bases (def- and def2-).  For more details, see here: http://pubs.rsc.org/en/content/articlelanding/2005/cp/b508541a#!divAbstract

Additionally, be sure you are using the proper pseudopotentials/ECPs for the two bases.  I believe def2- is built for small-core PP's for all atoms, whereas def- is mixed.  A more knowledgeable CCL-er might be able to confirm/refute this.

Best of luck,

Brian

On Wed, Nov 13, 2013 at 10:32 PM, Bradley Welch bwelch5[-]slu.edu <owner-chemistry+*+ccl.net> wrote:

Sent to CCL by: "Bradley  Welch" [bwelch5[a]slu.edu]
Dear all,

I have some organometallic complexes I'd like to do an optimization on before
I do some additional calculations (mainly energetics). From what I understand
the SVP and TZVP basis sets in Gaussian 09 are older iterations of the
aldrich basis sets. Barring age (and different exponents), are there any
other differences in terms of extra functions on the newer ones? Before doing
the optimization, I wanted to get an idea of time by doing a single point on
the system with both sets of basis sets. I ran one with TZVP (the built in
one in gaussian) on C,H,N,O and Br and used the def2-tzvp&pseudo potential on
platinum. I reran the same molecule but with the updated basis sets on
C,N,H,O,Br and def2-tzvp&pseudopotential on Pt. For the built in one I got a
total of 2224 basis functions. With the def2 ones from the EMSL I got 3208
basis functions. The calculation using the def2 ones also took significantly
longer.

I'm including in this email dropbox links to my input files. Maybe my issue
is I forgot a blank space or something like that.

(using def2 basis sets from EMSL)
https://www.dropbox.com/s/0x0wfs1ju8vxitw/dimerdef2pseudo.inp

(using built in TZVP on C,H,N,O,Br, def2&pseudopotential on Pt)
https://www.dropbox.com/s/5rs6nnbpnkg7in4/dimercomp3pipi.inp



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