From owner-chemistry@ccl.net Tue Apr 12 01:51:00 2011 From: "vaithy gct vaidees_208]^[rediff.com" To: CCL Subject: CCL: Scaling factor for pbe1pbe Message-Id: <-44348-110412013645-10994-b5jV6HPwIGkbk8FWemJGzw++server.ccl.net> X-Original-From: "vaithy gct" Date: Tue, 12 Apr 2011 01:36:44 -0400 Sent to CCL by: "vaithy gct" [vaidees_208=rediff.com] Dear All, I need to know the scaling factors that will be used for thermal corrections to free energy and zero-point energy corrections for pbe1pbe/6-31g(d,p)as well as for pbe1pbe/6-31g(d). It will be great if you could point me to the reference paper. Thanks in advance for your valuable time. Vaithy From owner-chemistry@ccl.net Tue Apr 12 03:17:00 2011 From: "Haibin Scopus lihb734__yahoo.com" To: CCL Subject: CCL: Scaling factor for pbe1pbe Message-Id: <-44349-110412031622-29322-38JxFbzyuVIRSM2F80GYCQ{=}server.ccl.net> X-Original-From: Haibin Scopus Content-Type: multipart/alternative; boundary="0-1583546455-1302592574=:91017" Date: Tue, 12 Apr 2011 00:16:14 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Haibin Scopus [lihb734/a\yahoo.com] --0-1583546455-1302592574=:91017 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Vaithy, =A0 It seems to not have the suitable scaling factor for this functional. T= here are two good compilation as follows, hoping that you could find somthi= ng you wanted. =A0 1) maintained by Professor D. G. Truhlar http://comp.chem.umn.edu/freqscale= /version3b1.htm 2) maintained by NIST http://cccbdb.nist.gov/vsf.asp =A0 =A0 Good Luck! =A0 Haibin Li Institute of Functional Material Chemistry, Faculty of Chemistry Northeast Normal University=20 changchun, Jilin, 130024 PR CHINA E-mail: lihb734- -nenu.edu.cn; lihb734- -yahoo.com http://www.nenu.edu.cn --- On Tue, 4/12/11, vaithy gct vaidees_208]^[rediff.com wrote: > From: vaithy gct vaidees_208]^[rediff.com Subject: CCL: Scaling factor for pbe1pbe To: "Li, Hai-Bin " Date: Tuesday, April 12, 2011, 5:36 AM Sent to CCL by: "vaithy=A0 gct" [vaidees_208=3Drediff.com] Dear All, =A0 =A0 =A0 =A0 =A0 I need to know the scaling factors that will be used fo= r thermal corrections to free energy and zero-point energy corrections for = pbe1pbe/6-31g(d,p)as well as for pbe1pbe/6-31g(d). It will be great if you = could point me to the reference paper. Thanks in advance for your valuable = time. Vaithy -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A=0A --0-1583546455-1302592574=:91017 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Vaithy,
  It seems to not have the suitable scaling factor= for this functional. There are two good compilation as follows, hoping tha= t you could find somthing you wanted.
 
1) maintained by Professor D. G. Truhlar http:= //comp.chem.umn.edu/freqscale/version3b1.htm

2) maintained by NIST
 
  Good Luck!
 
Haibin Li
Institute of Functional Material Chemistry, Faculty of Chemistry
Northeast Normal University
changchun, Jilin, 130024 PR = CHINA

E-mail: lihb734- -nenu.edu.cn; lihb734- -yahoo.com
http://www.n= enu.edu.cn


--- On Tue, 4/12/11, vaithy gct vaidees_208]^[re= diff.com <owner-chemistry- -ccl.net> wrote:

From: vaithy gct vaidees_208]^[rediff.com <own= er-chemistry- -ccl.net>
Subject: CCL: Scaling factor for pbe1pbe
To:= "Li, Hai-Bin " <lihb734- -yahoo.com>
Date: Tuesday, April 1= 2, 2011, 5:36 AM


Sent to CCL by: "vaithy  gct" [vaidees_208= =3Drediff.com]
Dear All,
          I need to= know the scaling factors that will be used for thermal corrections to free= energy and zero-point energy corrections for pbe1pbe/6-31g(d,p)as well as = for pbe1pbe/6-31g(d). It will be great if you could point me to the referen= ce paper. Thanks in advance for your valuable time.

Vaithy


-=3D This is automatically added to each message by the mailing scrip= t =3D-
To recover the email address of the author of the message, please= change
the strange characters on the top line to the - - sign. You can al= so
E-mail t= o subscribers: CHEMISTRY- -ccl.net= or use:
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=

=0A=0A=0A=0A=0A=0A=0A=0A --0-1583546455-1302592574=:91017-- From owner-chemistry@ccl.net Tue Apr 12 04:20:00 2011 From: "Kacper Dru bicki kacper.druzbicki:-:uj.edu.pl" To: CCL Subject: CCL:G: Scaling factor for pbe1pbe Message-Id: <-44350-110412041522-15494-uvQzj3GqZ5FEXaaNlnanjA(~)server.ccl.net> X-Original-From: "Kacper Dru bicki" Date: Tue, 12 Apr 2011 04:15:14 -0400 Sent to CCL by: "Kacper Dru bicki" [kacper.druzbicki()uj.edu.pl] Hello, In Gaussian PBE1PBE corresponds to PBE0. The quoted scale factors (along with a bunch of others) were published by Tantirungrotechai et. al. See: 'Scaling factors for vibrational frequencies and zero-point vibrational energies of some recently developed exchange-correlation functionals' Journal of Molecular Structure: THEOCHEM, Vol. 760, No. 1-3. (28 February 2006), pp. 189-192. doi:10.1016/j.theochem.2005.12.007 Best Wishes, Kacper Kacper Drubicki, Faculty of Chemistry, Department of Chemical Physics, Jagiellonian University, Ingardena Street 3, 30-060 Cracow, Poland phone: +48 12 6632265 > "vaithy gct vaidees_208]^[rediff.com" wrote: > > Sent to CCL by: "vaithy gct" [vaidees_208=rediff.com] > Dear All, > I need to know the scaling factors that will be used for thermal corrections to free energy and zero-point energy corrections for pbe1pbe/6-31g(d,p)as well as for pbe1pbe/6-31g(d). It will be great if you could point me to the reference paper. Thanks in advance for your valuable time. > > Vaithy > > From owner-chemistry@ccl.net Tue Apr 12 04:54:00 2011 From: "Lars Goerigk lars.goerigk()uni-muenster.de" To: CCL Subject: CCL: Scaling factor for pbe1pbe Message-Id: <-44351-110412043515-22331-DbkfCvGELU+8KEzi7UlWSQ,,server.ccl.net> X-Original-From: Lars Goerigk Content-Transfer-Encoding: 8bit Content-Type: Text/Plain; charset="iso-8859-15" Date: Tue, 12 Apr 2011 10:35:06 +0200 MIME-Version: 1.0 Sent to CCL by: Lars Goerigk [lars.goerigk,+,uni-muenster.de] Dear Vaithy, you could have a look at the following paper by Radom and co-workers: J. Phys. Chem. A 2007, 111, 11683. They also investigated PBE0 (which is PBE1PBE). Cheers, Lars Goerigk Theoretical Organic Chemistry University of Münster Germany From owner-chemistry@ccl.net Tue Apr 12 19:19:01 2011 From: "Daniel Glossman-Mitnik dglossman++gmail.com" To: CCL Subject: CCL: Supercomputer Centers Message-Id: <-44352-110412180146-4486-PAiFTbQbxE7pgptpzKsUmw(a)server.ccl.net> X-Original-From: Daniel Glossman-Mitnik Content-Type: multipart/alternative; boundary=000325557dae1da66804a0bfd61e Date: Tue, 12 Apr 2011 16:01:38 -0600 MIME-Version: 1.0 Sent to CCL by: Daniel Glossman-Mitnik [dglossman{=}gmail.com] --000325557dae1da66804a0bfd61e Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear netters: Is there any listing or recop=C3=ADlation of sites (small, medium and large supercomputer centers) that allow you to do number-crunching on demmand (quantum and classical calculations), either for free, through a research proposal or for a fee? If not, I think it would be interesting to start such recopilation and I will be pleased if you can send me links to those sites. I am interested in all sites, but I am particularly curious about the possible existence of small clusters, public or private, that work for a fee, and has been set as a small business. Thanks in advance. Best regards, Daniel ***************************************************************************= ************************************ Dr. Daniel Glossman-Mitnik Centro de Investigaci=C3=B3n en Materiales Avanzados, SC Departamento de Simulaci=C3=B3n Computacional y Modelado Molecular Miguel de Cervantes 120 - Comp. Ind. Chihuahua - Chihuahua, Chih 31109, Mexico Phone: +52 614 4391151 Secretary/FAX: +52 614 4391130 Lab: +52 614 4394805 E-mail: daniel.glossman%x%cimav.edu.mx dglossman%x%gmail.com WWW: http://www.cimav.edu.mx/cv/daniel.glossman http://blogs.cimav.edu.mx/daniel.glossman ***************************************************************************= ************************************ --000325557dae1da66804a0bfd61e Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear netters:

Is there any listing or recop=C3=ADlation of sites (small, medium and la= rge supercomputer centers) =C2=A0that allow you to do number-crunching on d= emmand (quantum and classical calculations),=C2=A0either for free, through = a research proposal or for a fee?

If not, I think it would be interesting to start such r= ecopilation and I will be pleased if you can=C2=A0send me links to those si= tes. I am interested in all sites, but I am particularly curious about=C2= =A0the possible existence of small clusters, public or private, that work f= or a fee, and has been=C2=A0set as a small business.

Thanks in advance. Best regards,

Daniel

**************************************= ************************************************************************* Dr. Daniel Glossman-Mitnik
Centro de Investigaci=C3=B3n en Materiales Av= anzados, SC
Departamento de Simulaci=C3=B3n Computacional y Modelado Mol= ecular
Miguel de Cervantes 120 - Comp. Ind. Chihuahua - Chihuahua, Chih = 31109, Mexico
Phone: +52 614 4391151=C2=A0=C2=A0 Secretary/FAX: +52 614 4391130=C2=A0 =C2= =A0 Lab: +52 614 4394805
E-mail:=C2=A0 daniel.glossman%x%cimav.edu.mx=C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 dglossman%x%gmail.com
WWW:=C2=A0 http://ww= w.cimav.edu.mx/cv/daniel.glossman
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 http:/= /blogs.cimav.edu.mx/daniel.glossman
***************************************************************************= ************************************
--000325557dae1da66804a0bfd61e-- From owner-chemistry@ccl.net Tue Apr 12 19:54:01 2011 From: "Daniel Glossman-Mitnik dglossman**gmail.com" To: CCL Subject: CCL: Supercomputer Centers Message-Id: <-44353-110412175719-23698-bLHr8ftGhfwSK+wGYgxfQQ!=!server.ccl.net> X-Original-From: Daniel Glossman-Mitnik Content-Type: multipart/alternative; boundary=0016e6d588e1269ffc04a0bfc66f Date: Tue, 12 Apr 2011 15:57:10 -0600 MIME-Version: 1.0 Sent to CCL by: Daniel Glossman-Mitnik [dglossman#gmail.com] --0016e6d588e1269ffc04a0bfc66f Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear netters: Is there any listing or recop=C3=ADlation of sites (small, medium and large supercomputer centers) that allow you to do number-crunching on demmand (quantum and classical calculations), either for free, through a research proposal or for a fee? If not, I think it would be interesting to start such recopilation and I will be pleased if you can send me links to those sites. I am interested in all sites, but I am particularly curious about the possible existence of small clusters, public or private, that work for = a fee, and has been set a small business. Thanks in advance. Best regards, Daniel ***************************************************************************= ************************************ Dr. Daniel Glossman-Mitnik Centro de Investigaci=C3=B3n en Materiales Avanzados, SC Departamento de Simulaci=C3=B3n Computacional y Modelado Molecular Miguel de Cervantes 120 - Comp. Ind. Chihuahua - Chihuahua, Chih 31109, Mexico Phone: +52 614 4391151 Secretary/FAX: +52 614 4391130 Lab: +52 614 4394805 E-mail: daniel.glossman,,cimav.edu.mx dglossman,,gmail.com WWW: http://www.cimav.edu.mx/cv/daniel.glossman http://blogs.cimav.edu.mx/daniel.glossman ***************************************************************************= ************************************ --0016e6d588e1269ffc04a0bfc66f Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear netters:

Is there any listing or recop=C3=ADlation = of sites (small, medium and large supercomputer centers)=C2=A0
th= at allow you to do number-crunching on demmand (quantum and classical calcu= lations),
either for free, through a research proposal or for a fee?
<= br>
If not, I think it would be interesting to start such recopil= ation and I will be pleased if you can
send me links to those sit= es. I am interested in all sites, but I am particularly curious about
the possible existence of small clusters, public or private, that work= for a fee, and has been=C2=A0
set a small business.
Thanks in advance. Best regards,

Dani= el


*************************************= **************************************************************************<= br>Dr. Daniel Glossman-Mitnik
Centro de Investigaci=C3=B3n en Materiales= Avanzados, SC
Departamento de Simulaci=C3=B3n Computacional y Modelado Molecular
Migue= l de Cervantes 120 - Comp. Ind. Chihuahua - Chihuahua, Chih 31109, MexicoPhone: +52 614 4391151=C2=A0=C2=A0 Secretary/FAX: +52 614 4391130=C2=A0 = =C2=A0 Lab: +52 614 4394805
E-mail:=C2=A0 daniel.glossm= an,,cimav.edu.mx=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 dglossman,,gmail.com
WWW:=C2=A0 http://www.cimav.edu.mx/cv/daniel.gloss= man
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 http://blogs.cimav.edu.mx/daniel.glossman*************************************************************************= **************************************
--0016e6d588e1269ffc04a0bfc66f--