From chemistry-request@server.ccl.net Wed Sep 20 14:41:46 2000 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA32561 for ; Wed, 20 Sep 2000 14:41:46 -0400 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id OAA20212; Wed, 20 Sep 2000 14:41:45 -0400 (EDT) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Wed, 20 Sep 2000 14:42:05 -0400 (Eastern Daylight Time) Received: from lvlxch01.unitedcatalysts.com ([10.1.0.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0G1700C027S64M@lvlmail.unitedcatalysts.com>; Wed, 20 Sep 2000 14:38:30 -0400 (EDT) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Wed, 20 Sep 2000 14:38:59 -0400 Content-return: allowed Date: Wed, 20 Sep 2000 14:38:58 -0400 From: "Shobe, Dave" Subject: RE: No Subject Given By The Author To: "'Shotgun'" , chemistry@ccl.net Message-id: <157A51F55AAAD3119CD70008C7B1629D63858A@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-2 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id OAA32562 What comes to mind is that your calculation may have strayed from the reaction path. A smaller step size will help with that. --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com Any opinions herein are not necessarily representative of Süd-Chemie. -----Original Message----- From: Shotgun [mailto:maverick@pobox.sk] Sent: Wednesday, September 20, 2000 8:54 AM To: chemistry@ccl.net Subject: No Subject Given By The Author 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.