From owner-chemistry@ccl.net Tue Aug 18 13:40:00 2015 From: "Partha Sengupta anapspsmo()gmail.com" To: CCL Subject: CCL: Restart option in Gaussian 09W for frequency calculation Message-Id: <-51592-150818131148-18128-n1ywajIocoI99flmOSqqKw__server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=001a11c3f090977347051d99026b Date: Tue, 18 Aug 2015 22:41:34 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo a gmail.com] --001a11c3f090977347051d99026b Content-Type: text/plain; charset=UTF-8 Friends, How can I use restart option in DFT calculation for frequency calculation? Waiting for help. Partha -- *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, Burdwan* --001a11c3f090977347051d99026b Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Friends, How can I use restart option in DFT calculation f= or frequency calculation?
Waiting for help.
Partha
--
=
Dr. Partha S= arathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwa= n
--001a11c3f090977347051d99026b-- From owner-chemistry@ccl.net Tue Aug 18 14:14:01 2015 From: "zeinab abde abdeveiszadeze63|,|gmail.com" To: CCL Subject: CCL: Gaussian error : any help? Message-Id: <-51593-150818134646-23649-nqkkuvMI1L6HN5S86lO+2Q(_)server.ccl.net> X-Original-From: "zeinab abde" Date: Tue, 18 Aug 2015 13:46:45 -0400 Sent to CCL by: "zeinab abde" [abdeveiszadeze63*gmail.com] Hi I am trying to find out the structure of a transition state for a decomposition reaction (HXeXeFHXeF+Xe)by using QST3 and I get the following error: Inconsistency: ModMin= 2 Eigenvalue= 1.54137914D-03. Error termination via Lnk1e in /usr/share/apps/g09/l103.exe Does anyone have an idea of what this means and how to solve it? From owner-chemistry@ccl.net Tue Aug 18 18:33:00 2015 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor_+_fluor.quimica.uniovi.es" To: CCL Subject: CCL: Restart option in Gaussian 09W for frequency calculation Message-Id: <-51594-150818174031-3576-5bqaEKrINxDhzYpnRCYTgg%server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Tue, 18 Aug 2015 23:24:25 +0200 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor()fluor.quimica.uniovi.es] On Tue, Aug 18, 2015 at 10:41:34PM +0530, Partha Sengupta anapspsmo()gmail.com wrote: > Friends, How can I use restart option in DFT calculation for frequency > calculation? > Waiting for help. Partha, Let me show you an example: !!!! START !!!! $RunGauss %mem=2GB %NProcShared=4 %chk=h2.chk #P ub3lyp/6-31G(3df,2pd) gfinput gfoldprint IOP(6/7=3) IOP(4/5=2,6/7=3) opt=tight scf=tight H2 basal triplet 0 3 H H 1 dHH dHH=1.0 nk1-- $RunGauss %mem=2GB %NProcShared=4 %chk=h2.chk #P ub3lyp/6-31G(3df,2pd) gfinput gfoldprint IOP(6/7=3) IOP(4/5=2,6/7=3) opt=tight scf=tight freq guess=read geom=chk H2 basal triplet 0 3 !!!!! END !!!!!! You can check results using molden, avogadro, ans *many* other mol viewers. Regards, Dr. Víctor Luaña -- . . "In science a person can be convinced by a good argument. / `' \ That is almost impossible in politics or religion" /(o)(o)\ (Adapted from Carl Sagan) /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero también es peor / '`'` \ que lo malo, porque la mediocridad no es un grado, es una | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 | |'`'`| | (Mediocre is worse than good, but it is also worse than \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) ===(((==)))==================================+========================= ! Dr.Víctor Luaña, in silico chemist & prof. ! I hate the bureaucracy ! Departamento de Química Física y Analítica ! imposed by companies to ! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe nothing: ! e-mail: victor---fluor.quimica.uniovi.es ! amazon, ResearchGATE and ! phone: +34-985-103491 fax: +34-985-103125 ! the like. +--------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) From owner-chemistry@ccl.net Tue Aug 18 21:17:00 2015 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor---fluor.quimica.uniovi.es" To: CCL Subject: CCL: Restart option in Gaussian 09W for frequency calculation Message-Id: <-51595-150818210346-32377-hygXgos8plGKj8+PemAJ1Q%%server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Wed, 19 Aug 2015 02:47:39 +0200 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor]![fluor.quimica.uniovi.es] On Tue, Aug 18, 2015 at 11:24:25PM +0200, Víctor Luaña Cabal victor_+_fluor.quimica.uniovi.es wrote: > > Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor()fluor.quimica.uniovi.es] > On Tue, Aug 18, 2015 at 10:41:34PM +0530, Partha Sengupta anapspsmo()gmail.com wrote: > > Friends, How can I use restart option in DFT calculation for frequency > > calculation? > > Waiting for help. > > Partha, Sorry, I misread your question and the was a dumb mistake in the --Link1-- line. You can read more on the chk use on My previous answer was how to continue withh a freq after an opt calculation. Reading again your question maybe you wanted to know Freq=Restart Restarts a numerical frequency calculation which did not complete. Analytic frequency calculations cannot be restarted. Regards, Dr. Víctor Luaña -- . . "In science a person can be convinced by a good argument. / `' \ That is almost impossible in politics or religion" /(o)(o)\ (Adapted from Carl Sagan) /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero también es peor / '`'` \ que lo malo, porque la mediocridad no es un grado, es una | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 | |'`'`| | (Mediocre is worse than good, but it is also worse than \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) ===(((==)))==================================+========================= ! Dr.Víctor Luaña, in silico chemist & prof. ! I hate the bureaucracy ! Departamento de Química Física y Analítica ! imposed by companies to ! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe nothing: ! e-mail: victor(a)fluor.quimica.uniovi.es ! amazon, ResearchGATE and ! phone: +34-985-103491 fax: +34-985-103125 ! the like. +--------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked)