From chemistry-request@server.ccl.net Sun Nov 25 08:24:48 2001 Received: from smtp.dicp.ac.cn ([159.226.159.50]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fAPDOkB06776 for ; Sun, 25 Nov 2001 08:24:47 -0500 Received: from congyao ([159.226.159.204]) by smtp.dicp.ac.cn (8.11.6/8.11.6) with SMTP id fAPDOdI15991 for ; Sun, 25 Nov 2001 21:24:40 +0800 Message-Id: <200111251324.fAPDOdI15991@smtp.dicp.ac.cn> Date: Sun, 25 Nov 2001 21:24:27 +0800 From: wangyanemail To: "chemistry@ccl.net" Subject: about calculating frequency in Dmol3 X-mailer: FoxMail 3.11 Release [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: 7bit Dear CCLers : I have a question about calculating frequency in Dmol3. Now ,when I calculate vibrate frequency of a model ,it always calculate all frequency mode . But I am only interested in a special frequency mode . how should I do . Thanks in advance. wangyanemail wangyanemail@dicp.ac.cn Received: from femail19.sdc1.sfba.home.com (femail19.sdc1.sfba.home.com [24.0.95.128]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id WAA25318 for ; Sun, 25 Nov 2001 22:09:47 -0500 (EST) Message-ID: <3C01B18C.B607198F@home.com> Date: Sun, 25 Nov 2001 22:05:48 -0500 From: LINDA PRENGAMAN Organization: @Home Network Member X-Mailer: Mozilla 4.61 [en]C-AtHome0407 (Win98; U) X-Accept-Language: en MIME-Version: 1.0 To: jkl@ccl.net Subject: Computational Chemistry as a career Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, I am a senior in high school and I am writing a research paper on potential career for myself after college. I chose computational chemistry. I would like to ask you a few questions. I promise that I will summarize results on the CCL and if my report comes out OK, I will post this also. The questions are: 1) What is a normal work day for you? How much time do you spend doing major computations? Do you ever actually write computer programs for use by other chemists? Do you spend a lot of time looking at computer graphics of molecules and things? How much time do you spend searching the Web to see what other computational chemists are doing? How much time do you spend reading and reseaching? What else you typically do? 2) There are now probably many specialties in Computational Chemistry... I know that there are the people who do quantum calculations on small molecules and molecular dynamics of big molecules. There are people who look for relationships between the structure and function. There are people who study topology of molecules. There are people who do cheminformatics. And people who fold polymers...probably dozens of other specialties. Can you tell me what you do? What your specialty is called and how you would define/describe it? Why it is important? 3) What is the future of computational chemistry... Some say that Computational Chemistry is and always WILL BE the science of the future (i.e., the jobs will be coming for the future generations of computational chemists, but not the current generation). What do you think? Is computational chemistry mainstream, or is it still something not truly useful? Can you tell me how your specialty compares to other CompChem specialties? Do you have to change jobs often? Is your position stable? Appreciated? Needed? How much they pay you? How old are you? How many years since college? Are you managing other people or working alone? Are you in the industry or academia. What type of experimental chemists do you interact with? Now... I promise that I will keep your identity in strict confidence andwill not publish your e-mail addresses or names or companies/universities you work for. So please be direct and frank. I will not publish anything which would make it possible to identify you, and change irrelevant details so it is impossible to trace the identity of respondents. Once I am done, I will publish my report (I will ask my teacher to make sure I do not share something proprietary or something which would compromise your identity). While it can be an exciting project for me, I hope that the result may be also very useful for you. Thank you in advance: Linda M Prengman Home Address: 124 Brairwood Drive Monongahela, PA 15063 Phone: (724) 258-7298 call between 5 and 9 PM EST Email: greenops@home.com School Address: Ringgold High School 1 Ram Drive Monongahela, PA 15063