From chemistry-request@server.ccl.net Sat Aug 3 13:39:57 2002 Received: from sungod.ccs.yorku.ca ([130.63.236.104]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g73Hdu416876 for ; Sat, 3 Aug 2002 13:39:57 -0400 Received: from sunburn.ccs.yorku.ca (sunburn.ccs.yorku.ca [130.63.236.110]) by sungod.ccs.yorku.ca (8.9.3/8.9.3) with ESMTP id NAA05007; Sat, 3 Aug 2002 13:39:52 -0400 (EDT) Received: from localhost (serge@localhost) by sunburn.ccs.yorku.ca (8.9.3/8.9.3) with ESMTP id NAA20999; Sat, 3 Aug 2002 13:39:49 -0400 (EDT) X-Authentication-Warning: sunburn.ccs.yorku.ca: serge owned process doing -bs Date: Sat, 3 Aug 2002 13:39:46 -0400 (EDT) From: "S.I. Gorelsky" X-X-Sender: serge@sunburn.ccs.yorku.ca To: Matt Zwier cc: chemistry@ccl.net Subject: Re: CCL:Visualization of G98 normal modes In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > > I'm working on looking at normal mode vibrations of fairly-complex dye > > molecules. I'm currently using WebMO to view the FREQ calculation > > output, and that works very well, but it cannot, for instance, animate > > the motion of the molecule for each normal mode. Does anyone know of a > > piece of software that can accomplish this? Here is the software for Windows: http://www.obbligato.com/software/alp-vibro/ S. Gorelsky From chemistry-request@server.ccl.net Sat Aug 3 13:59:27 2002 Received: from web20208.mail.yahoo.com ([216.136.226.63]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g73HxR417690 for ; Sat, 3 Aug 2002 13:59:27 -0400 Message-ID: <20020803175926.86503.qmail@web20208.mail.yahoo.com> Received: from [130.83.244.130] by web20208.mail.yahoo.com via HTTP; Sat, 03 Aug 2002 10:59:26 PDT Date: Sat, 3 Aug 2002 10:59:26 -0700 (PDT) From: Hatice Can Subject: CASSCF calculations To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCL Members, I have tried to do CASSCF excited state calculation for an organiccation which consists of 16 non-hydrogen atoms and 10 Hydrogens and is attriplet, when the molecule is inside of the zeolit supercage. First of all, I should look at the orbital's occupations to design theactive space. Should I look at the orbital's occupations when the moleculein the gas phase or is in the zeolite? Which keyword should I use to lookat the orbitals, such as pop=reg or pop=naturalorbitals? The zeolite supercage is represented by the backgraund charges. If I consider the molecule is the inside of the zeolite, should I put NoSymmetry keyword to retain the backgraound charges at the same coordinates or not? For such a large compound, what type of active space would you like to suggest? I mean the number of the orbitals and electrons in active space.The compound has 7 pi bonds and 3 nitrogen and 1 sulphur. All the suggestions and advices will be appriciated.I will summarise the suggestions as soon as possible. Thank you so much in advance. Kind regards Hatice __________________________________________________ Do You Yahoo!? Yahoo! Health - Feel better, live better http://health.yahoo.com From chemistry-request@server.ccl.net Sat Aug 3 07:12:47 2002 Received: from hotmail.com ([207.68.165.100]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g73BCl403343 for ; Sat, 3 Aug 2002 07:12:47 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Sat, 3 Aug 2002 04:12:41 -0700 Received: from 218.102.23.29 by sea2fd.sea2.hotmail.msn.com with HTTP; Sat, 03 Aug 2002 11:12:41 GMT X-Originating-IP: [218.102.23.29] From: "Ma Dicky" To: chemistry@ccl.net Subject: About adding charge in gaussian. Date: Sat, 03 Aug 2002 11:12:41 +0000 Mime-Version: 1.0 Content-Type: text/plain; charset=big5; format=flowed Message-ID: X-OriginalArrivalTime: 03 Aug 2002 11:12:41.0849 (UTC) FILETIME=[AF546690:01C23ADE] To Dear All: My name is Dicky, who is a student of Chinese University of Hong Kong. I am now doing a calculation that involving adding a charge to a specific atom of a DNA base by applying gaussian98 program. I have tried the keyword that was suggested by the gaussian.com, but it seems that i still can't get what i want. My question is, can anyone tell me how to add a 'point charge' into a specific atom by using gaussian98 program?? Thanks a lot for all your help!! Dicky _________________________________________________________________ 使用全球最多人使用的電子郵件服務 MSN Hotmail：http://www.hotmail.com