From owner-chemistry@ccl.net Thu Nov 14 08:45:00 2013 From: "Brian Skinn bskinn]~[alum.mit.edu" To: CCL Subject: CCL:G: Difference between Gaussian 09's SVP,TZVP and def2-svp, and def2-tzvp? Message-Id: <-49341-131114075919-23303-PduVcCZ/NsNSvUoNrO3ndA-#-server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary=047d7b450ecef5bfcd04eb22a54d Date: Thu, 14 Nov 2013 07:58:52 -0500 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [bskinn{=}alum.mit.edu] --047d7b450ecef5bfcd04eb22a54d Content-Type: text/plain; charset=ISO-8859-1 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> > > --047d7b450ecef5bfcd04eb22a54d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Bradley,

There are significant differen= ces between the two bases (def- and def2-). =A0For more details, see here:= =A0http://pubs.rsc.org/en/content/articlelanding/2005/cp/b5085= 41a#!divAbstract

Additionally, be sure you are using the proper pseudopo= tentials/ECPs for the two bases. =A0I believe def2- is built for small-core= PP's for all atoms, whereas def- is mixed. =A0A 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> wro= te:

Sent to CCL by: "Bradley =A0Welch" [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 understa= nd
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 doi= ng
the optimization, I wanted to get an idea of time by doing a single point o= n
the system with both sets of basis sets. I ran one with TZVP (the built in<= br> one in gaussian) on C,H,N,O and Br and used the def2-tzvp&pseudo potent= ial 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<= br> basis functions. The calculation using the def2 ones also took significantl= y
longer.

I'm including in this email dropbox links to my input files. Maybe my i= ssue
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.in= p



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