From owner-chemistry@ccl.net Thu Nov 14 08:10:00 2013 From: "Mikael Johansson mikael.johansson(-)iki.fi" To: CCL Subject: CCL:G: Difference between Gaussian 09's SVP,TZVP and def2-svp, and def2-tzvp? Message-Id: <-49340-131114024821-6384-H/eBGTQl/fxXe3WUD4zPsg]-[server.ccl.net> X-Original-From: Mikael Johansson Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Thu, 14 Nov 2013 09:48:05 +0200 (EET) MIME-Version: 1.0 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> > 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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--047d7b450ecef5bfcd04eb22a54d-- From owner-chemistry@ccl.net Thu Nov 14 15:29:00 2013 From: "Bradley Welch bwelch5^^slu.edu" To: CCL Subject: CCL:G: Difference between Gaussian 09's SVP,TZVP and def2-svp, and def2-tzvp? Message-Id: <-49342-131114112220-19206-2Dd60tiueh6OGtTv/TBOtA-.-server.ccl.net> X-Original-From: Bradley Welch Content-Type: multipart/alternative; boundary=f46d041037f9e7e05204eb257bfb Date: Thu, 14 Nov 2013 10:22:11 -0600 MIME-Version: 1.0 Sent to CCL by: Bradley Welch [bwelch5__slu.edu] --f46d041037f9e7e05204eb257bfb Content-Type: text/plain; charset=ISO-8859-1 Since pseudopotentials where brought up, what is the general consensus on the dhf pseudopotentials : http://scitation.aip.org/content/aip/journal/jcp/133/17/10.1063/1.3495681 It seems from the paper they seem to improve energetics and geometries compared to the default def2 pseudopotentials. On Thu, Nov 14, 2013 at 6:58 AM, Brian Skinn bskinn]~[alum.mit.edu < owner-chemistry|a|ccl.net> wrote: > 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>> E-mail to subscribers: CHEMISTRY**ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST**ccl.net or use>> >> >> > -- Bradley Welch Saint Louis University Monsanto Hall Room 218 --f46d041037f9e7e05204eb257bfb Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Since pseudopotentials where brought up, what is the gener= al consensus on the dhf pseudopotentials : htt= p://scitation.aip.org/content/aip/journal/jcp/133/17/10.1063/1.3495681 =

It seems from the paper they seem to improve energetics and geometries = compared to the default def2 pseudopotentials.


On Thu,= Nov 14, 2013 at 6:58 AM, Brian Skinn bskinn]~[alum.mit.edu <owner-chemistry|a|ccl.net> wrote:<= br>
Bradley,

There are significant differences between the two bases (def- and def2-). = =A0For more details, see here:=A0http://pu= bs.rsc.org/en/content/articlelanding/2005/cp/b508541a#!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.ne= t> wrote:

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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--
Bradley Welch
Saint= Louis University
Monsanto Hall Room 218
--f46d041037f9e7e05204eb257bfb--