From owner-chemistry@ccl.net Sat Dec 8 04:14:00 2012 From: "Elham Abdolhamidi flight.66.ab__gmail.com" To: CCL Subject: CCL: Gaussian Message-Id: <-47983-121208040108-856-Ui379YgCyRPPUZ3YPCM1+w_._server.ccl.net> X-Original-From: "Elham Abdolhamidi" Date: Sat, 8 Dec 2012 04:01:07 -0500 Sent to CCL by: "Elham Abdolhamidi" [flight.66.ab()gmail.com] Dear Members; Would you please tell me how can I do frequency analysis in Gaussview? (I want to use it to find if the optimized structure which I've found for my polymer is really a minimum or it is a saddle point.) Thanks in advance Elham From owner-chemistry@ccl.net Sat Dec 8 05:37:00 2012 From: "Ambrish K Srivastava ambrishphysics**gmail.com" To: CCL Subject: CCL: Gaussian Message-Id: <-47984-121208053346-12674-XhkwBJnMfZZXHxBnRJjVlA],[server.ccl.net> X-Original-From: Ambrish K Srivastava Content-Type: multipart/alternative; boundary=e89a8f646e41a0969604d054dd56 Date: Sat, 8 Dec 2012 16:03:40 +0530 MIME-Version: 1.0 Sent to CCL by: Ambrish K Srivastava [ambrishphysics]=[gmail.com] --e89a8f646e41a0969604d054dd56 Content-Type: text/plain; charset=ISO-8859-1 Dear Elham, If you have included frequency calculation in your job e.g. via OPT+FREQ keyword, you can then see in GaussView in Results. Imaginary frequencies, if any, are clearly shown here On Sat, Dec 8, 2012 at 2:31 PM, Elham Abdolhamidi flight.66.ab__gmail.com < owner-chemistry=ccl.net> wrote: > > Sent to CCL by: "Elham Abdolhamidi" [flight.66.ab()gmail.com] > Dear Members; > Would you please tell me how can I do frequency analysis > in Gaussview? > (I want to use it to find if the optimized structure which I've found for > my > polymer is really a minimum or it is a saddle point.) > Thanks in advance > Elham> > > -- *Ambrish K. Srivastava CSIR Junior Research Fellow Department of Physics University of Lucknow Lucknow, India-226007* --e89a8f646e41a0969604d054dd56 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Elham,
=A0If you have included frequency calculation in your job e= .g. via OPT+FREQ keyword, you can then see in GaussView in Results. Imagina= ry frequencies, if any, are clearly shown here

On Sat, Dec 8, 2012 at 2:31 PM, Elham Abdolhamidi flight.66.ab__gmail.com <owner-chemistry=ccl.n= et> wrote:

Sent to CCL by: "Elham =A0Abdolhamidi" [flight.66.ab()gmail.com]
Dear Members;
Would you please tell me how can I do frequency analysis
in Gaussview?
(I want to use it to =A0find if the optimized structure which I've foun= d for my
polymer is really a minimum or it is a saddle point.)
Thanks in advance
Elham



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--
Ambrish K. Srivastava
CSIR Junior Research Fell= ow
Department of Physics
University of Lucknow
Lucknow, India-226= 007
--e89a8f646e41a0969604d054dd56-- From owner-chemistry@ccl.net Sat Dec 8 11:21:00 2012 From: "partha kundu partha1kundu!A!gmail.com" To: CCL Subject: CCL: Gaussian Message-Id: <-47985-121208111154-4467-+YFL24zOIgbH/PQSJeOB4A++server.ccl.net> X-Original-From: partha kundu Content-Type: multipart/alternative; boundary=0015174bdc80d1951f04d059963d Date: Sat, 8 Dec 2012 21:41:07 +0530 MIME-Version: 1.0 Sent to CCL by: partha kundu [partha1kundu{}gmail.com] --0015174bdc80d1951f04d059963d Content-Type: text/plain; charset=ISO-8859-1 Dear Elham, If you see one negative frequency in your calculation then its in saddle point, but if there are more than one frequency then its not at the minimum and you need to optimize with tight criteria. Hope this helps. regards. Partha On Sat, Dec 8, 2012 at 4:03 PM, Ambrish K Srivastava ambrishphysics** gmail.com wrote: > Dear Elham, > If you have included frequency calculation in your job e.g. via OPT+FREQ > keyword, you can then see in GaussView in Results. Imaginary frequencies, > if any, are clearly shown here > > On Sat, Dec 8, 2012 at 2:31 PM, Elham Abdolhamidi flight.66.ab__gmail.com > wrote: > >> >> Sent to CCL by: "Elham Abdolhamidi" [flight.66.ab()gmail.com] >> Dear Members; >> Would you please tell me how can I do frequency analysis >> in Gaussview? >> (I want to use it to find if the optimized structure which I've found >> for my >> polymer is really a minimum or it is a saddle point.) >> Thanks in advance >> Elham** >> E-mail to subscribers: CHEMISTRY^^ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST^^ccl.net or use>> **>> >> >> > > > -- > *Ambrish K. Srivastava > CSIR Junior Research Fellow > Department of Physics > University of Lucknow > Lucknow, India-226007* > --0015174bdc80d1951f04d059963d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Elham,
If you see one negative frequency in your calculation then i= ts in saddle point, but if there are more than one frequency then its not a= t the minimum and you need to optimize with tight criteria.
Hope this he= lps.
regards.
Partha




On Sat, Dec 8, 2012 at 4:03 PM, Ambrish = K Srivastava ambrishphysics**gmail.com <owner-chemistry||ccl.net> wrote:
Dear Elham,
=A0If you have included freq= uency calculation in your job e.g. via OPT+FREQ keyword, you can then see i= n GaussView in Results. Imaginary frequencies, if any, are clearly shown he= re

On Sat, Dec 8, 2012 at 2:31 PM, Elham Abdolhamidi flight.66.ab__gmail.com <owner-chemistry^^ccl.net> wrote:

Sent to CCL by: "Elham =A0Abdolhamidi" [flight.66.ab()gmail.com]
Dear Members;
Would you please tell me how can I do frequency analysis
in Gaussview?
(I want to use it to =A0find if the optimized structure which I've foun= d for my
polymer is really a minimum or it is a saddle point.)
Thanks in advance
Elham



-=3D This is automatically added to each message by the mailing script =3D-=
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=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

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--
= Ambrish K. Srivastava
CSIR Junior Research Fellow
Department of Ph= ysics
University of Lucknow
Lucknow, India-226007

--0015174bdc80d1951f04d059963d-- From owner-chemistry@ccl.net Sat Dec 8 13:26:00 2012 From: "Dhananjay Chelat kunjuchelat|a|gmail.com" To: CCL Subject: CCL:G: Running gaussian program in work station Message-Id: <-47986-121208104807-2784-TZmT22QXHIyAje9+LprUGw##server.ccl.net> X-Original-From: "Dhananjay Chelat" Date: Sat, 8 Dec 2012 10:48:06 -0500 Sent to CCL by: "Dhananjay Chelat" [kunjuchelat|gmail.com] Dear CCL Users, Can any of you share me the experience of running gaussian program in a work station specified below (Or similar one.) Please mention the maximum number of atoms used, level of calculations and the time taken for optimization and frequency calculation Thanks in advance, Kunju Xeon E-5-1607-3.0 10M 4C CPU / 8GB (4x2GB) ECC-DDR3/ 1 TB SATA/Intel HP. NVIEDIA QUADRO 2000 1GB GRAPHICS /Win-7Pro 64Bit Kit /WATY 3/3/3.