From chemistry-request@server.ccl.net Wed Sep 20 14:01:49 2000 Received: from usc.edu (root@usc.edu [128.125.253.136]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA32344 for ; Wed, 20 Sep 2000 14:01:49 -0400 Received: from chem1.usc.edu (chem1.usc.edu [128.125.8.55]) by usc.edu (8.9.3.1/8.9.3/usc) with ESMTP id LAA24017; Wed, 20 Sep 2000 11:01:33 -0700 (PDT) Received: from usc.edu (IDENT:jorgevil@futura.usc.edu [128.125.14.59]) by chem1.usc.edu (8.9.3.1/8.9.3/usc) with ESMTP id LAA32500; Wed, 20 Sep 2000 11:01:33 -0700 Sender: jorgevil@chem1.usc.edu Message-ID: <39C8FBBE.617C8C49@usc.edu> Date: Wed, 20 Sep 2000 11:02:38 -0700 From: Jordi Villa X-Mailer: Mozilla 4.61 [en] (X11; I; Linux 2.2.12-20 i686) X-Accept-Language: en MIME-Version: 1.0 CC: Shotgun , chemistry@ccl.net Subject: Re: CCL:No Subject Given By The Author References: <200009201254.OAA03197@www3.pobox.sk> <000d01c02324$420fa410$b4297986@chem.wsu.edu> Content-Type: multipart/alternative; boundary="------------7078A7B38B86F02C54BA93E7" --------------7078A7B38B86F02C54BA93E7 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I would use a smaller stepsize. Probably the first step in your calculation is so large that you are not in the "valley" anymore. > > > > I am a student of Faculty of Natural Sciences of UPJS and I am trying to > > compute ( using programme GAMESS ) the general reaction path of addition > of > > ammonia to NCS group. > > > > But there is a problem with one IRC calculation. > > I have found a transition state,hessian computed at this transition > geometry > > has one and only one imaginatory frequency ( value about 2060 ), so ti > seems > > to be OK.I have also tried different methods of finding TS and all > resulted > > to the same structure and same value of imaginatory frequency.But an IRC > > calculation stops after computing the first point,because the energy of > > this point is higher than the energy of TS. > > > > Please send me some advices,how to solve this problem.My address is > > maverick@pobox.sk > > Thank you. > > > > > > > > > > > > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To > Admins > > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net > 70 > > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: > jkl@ccl.net > > > > > > > > > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net -- Jordi Villa i Freixa jorgevil@usc.edu http://laetro.usc.edu/wgroup/people/jorgevil Department of Chemistry, University of Southern California Los Angeles, CA, USA, 90089-1062 Tlf: 1-(213)-740 7671 Fax: 1-(213)-740 2701 --------------7078A7B38B86F02C54BA93E7 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit I would use a smaller stepsize. Probably the first step in your calculation is so large that you are not in the "valley" anymore.
>
> I am a student of Faculty of Natural Sciences of UPJS and I am trying to
> compute ( using programme GAMESS ) the general reaction path of addition
of
> ammonia to NCS group.
>
> But there is a problem with one IRC calculation.
> I have found a transition state,hessian computed at this transition
geometry
> has one and only one imaginatory frequency ( value about 2060 ), so ti
seems
> to be OK.I have also tried different methods of finding TS and all
resulted
> to the same structure and same value of imaginatory frequency.But an IRC
> calculation stops after computing the first point,because the energy of
> this point is higher than the energy of TS.
>
> Please send me some advices,how to solve this problem.My address is
> maverick@pobox.sk
> Thank you.
>
>
>
>
>
> CHEMISTRY@ccl.net -- To Everybody    |   CHEMISTRY-REQUEST@ccl.net -- To
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70
> Ftp: ftp.ccl.net  |  WWW: http://www.ccl.net/chemistry/   | Jan:
jkl@ccl.net
>
>
>
>
>

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-- 
Jordi Villa i Freixa                  
jorgevil@usc.edu   http://laetro.usc.edu/wgroup/people/jorgevil
Department of Chemistry, University of Southern California
Los Angeles, CA, USA, 90089-1062
Tlf: 1-(213)-740 7671 Fax: 1-(213)-740 2701
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