CCL:G: Difference between Gaussian 09's SVP,TZVP and def2-svp, and
def2-tzvp?
- From: Mikael Johansson <mikael.johansson:iki.fi>
- Subject: CCL:G: Difference between Gaussian 09's SVP,TZVP and
def2-svp, and def2-tzvp?
- Date: Thu, 14 Nov 2013 09:48:05 +0200 (EET)
Sent to CCL by: Mikael Johansson [mikael.johansson/a\iki.fi]
Hello Bradley and All,
The older Karlsruhe/Ahlrichs basis sets (def-XXX) shouldn't be used
for
new work. The def2 bases are more systematic and well behaved. That
said,
they are in general larger as well. In your specific case, the main
difference between def-TZVP and def2-TZVP is that the def2 are
polarised
by one additional angular momentum compared to the def bases for most
elements.
For explicit differences, utilise for example:
http://www.cosmologic.de/basis-sets/basissets.php
For a thorough discussion, see the original paper on the def2 basis
sets,
Weigend & Ahlrichs, PCCP 7 (2005) 3297, http://dx.doi.org/10.1039/B508541A
The paper should convince you to use the def2 basis sets. The errors
of
the double-zeta def2-SVP are usually smaller than for the older
triple-zeta def-TZVP, for example.
Cheers,
Mikael J.
http://www.iki.fi/~mpjohans/
On Wed, 13 Nov 2013, Bradley Welch bwelch5[-]slu.edu wrote:
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>