From chemistry-request@server.ccl.net Fri Mar 30 00:04:43 2001 Received: from mx1.ustc.edu.cn ([61.132.182.1]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2U54gD11230 for ; Fri, 30 Mar 2001 00:04:42 -0500 Received: from mail.ustc.edu.cn (mail.ustc.edu.cn [202.38.64.10]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with SMTP id NAA29031 for ; Fri, 30 Mar 2001 13:48:06 -0800 Received: (qmail 16696 invoked by uid 1221); 30 Mar 2001 04:50:36 -0000 Date: Fri, 30 Mar 2001 12:50:36 +0800 (CST) From: Jianmiao Fan X-X-Sender: To: Patrik Johansson cc: Subject: Re: CCL:G98 %RWF In-Reply-To: <3AC334BD.BEB73D04@fy.chalmers.se> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Johansson: If you are in linux, you can make a link file to substituate your long directory name. Just use "ln -s /where/where/where /shortwhere" to creat a link file, then in g98 input file, replace your long directory with "/shortwhere". I think it's the simplest way to solve this problem. On Thu, 29 Mar 2001, Patrik Johansson wrote: > > Dear CCLers > > A hopefully simple problem: > > I need to write the %RWF command line in G98 in more than one line > - the program cuts reading the line if it is too long - how to do this? > The reason for this is to split the RWF-file into many (>6) 2GB sized > files (32-bit). > > If anyone from Gaussian has the answer so please reply. > > best regards > > /Patrik > > -- With My Best Regards, Sincerely yours, Jim Fan ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Fan Jianmiao (Jim Fan) Department of Chemistry East Campus,USTC Hefei,Anhui,230026,P.R.China Tel:86-551-3654322(dorm) 86-551-3606640(lab) E_mail:fan@mail.ustc.edu.cn Http://mail.ustc.edu.cn/~fan ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From chemistry-request@server.ccl.net Fri Mar 30 00:35:31 2001 Received: from web13203.mail.yahoo.com ([216.136.174.188]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f2U5ZVD11341 for ; Fri, 30 Mar 2001 00:35:31 -0500 Message-ID: <20010330053531.55876.qmail@web13203.mail.yahoo.com> Received: from [65.6.48.45] by web13203.mail.yahoo.com; Thu, 29 Mar 2001 21:35:31 PST Date: Thu, 29 Mar 2001 21:35:31 -0800 (PST) From: mike smith Subject: Summary: Any tip for a theoretical graduate to find a job? To: mike smith , chemistry@ccl.net In-Reply-To: <20010328203748.89934.qmail@web13202.mail.yahoo.com> MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Thanks a lot for many people's response! I really feel there are still so many kind people in the world, as well as many guys still in "pain" like me... :-) As the request of a lot of people, I summarize most of the messages I got so far. Personal information has been deleted for many reasons. Sorry for those who may see my message as a junk and waste of his disk + time, but hope it would be helpful for people like me. At least I feel that my life can keep on moving like a wave, although there may be big barrier, but some kind of "excited" state is necessary... :-) --Mike --------------------------------------------------- My original post: > Hello, > > As a graduate student on theoretical chemistry, I am > thinking of future empolyment opportunity. However, > as > we all know that it is very tough to get a job in > industry for a person like me, but I am still > curious > to give a try. Hope someone in the list could be > kind > to provide any tip to save me out of school. :-) > > BTW, do we have to go for a postdoc in an > industry-closely-related group for another couple of > years? Maybe that would be my best choice, but I am > a >bit afraid that they may not accept application from > my background... Life is just too tough! :-) > > PS: I am kind of pure theoretical guy, and almost > know > nothing about QSAR, drug-design, dock/lead stuff... > which have been occupying the ad places of "Chemical > & > Engineering News" or CCL-job... > > PPS:how long does it take to learn those stuff? > Should > it be more easy than Schrodinger Equation...? > > Thanks a lot! *********** *Response:* *********** Yes it is :) But you will ideally want to know a lot of general physical chemistry to be able to talk sensibly with synthetic organic chemists and be able to pick up enough and pharmacology and molecular biology to be able talk to pharmacologists and molecular biologists. After a couple of years in an industry-close group where you have done a bit of docking, designing and QSAR, the companies will be falling over themselves for you, if that's the road you want to take. They simply cannot hire enough good people at the moment. But they do not seem to want pure theoreticians. Oh yeah, just in case you weren't already doing so -- think globally -- it increases your options. ------------------------------------------------------- Being a recent Ph. D. recipient myself, I think I still remember what you are going through :) I think that you just have to do what you have to do. I am currently a post-doc at a well known university and in the words of my boss here, "on the academic track...", meaning that he thinks I am on the way to an academic career. However, I would prefer to not have an academic career, and would much rather have an industrial one. I mainly took this position because it was available when I finished. So in other words, I didn't have to wait 6 or more months for a job. I took it because I was able to finish my degree in September and start here in September, without waiting. That's not to say that it was easy to do this, because I put myself under the pressure of having to be done by a certain date, otherwise the position wouldn't be available. I also had a family to think of as well and that factored into my wanting to have something there for me right away when I finished. I've been here for 6 months and I really love it and I wish that I could stay here forever, but the only way that would happen would be as a professor and I don't want to deal with grant writing and attracting students and all that stuff. So, I guess the bottom line is do what YOU want to do, and hopefully the rest will follow. Maybe do a post-doc for a couple of years and pick up a few more skills and who knows what will happen. > PS: I am kind of pure theoretical guy, and almost >know nothing about QSAR, drug-design, dock/lead >stuff... which have been occupying the ad places of >"Chemical & Engineering News" or CCL-job... > PPS:how long does it take to learn those stuff? >Should it be more easy than Schrodinger Equation...? I would say that if you understand wave mechanics, then this QSAR stuff should be pretty easy... Best of luck, *** *** ------------------------- Please summarize: I was in that position a few years ago, and had no luck getting a job in computational chemistry. And yes, even postdoctoral opportunities in the more biomedical related computational groups seemed to be closed to me. ... ... ------------------------------------------------------- Let me offer my perspective. I too did my PhD in theoretical chemistry some years ago. I also expected to have a harder time finding employment but figured I was young and could afford to take risks. In the 6-7 years of grad student and postdoc training, it's also easy to forget. What I really didn't count on was the magnitude of the "emotional investment" I was making. In any research area, I think researchers have a very skewed perspective of their own work. It is viewed as the next hot thing .... we had great expectations. In reality, however, the REAL question to ask is "do I see myself as fitting in with this deparment or that company?". This requires familiarity and collaborative relationships. The research area I had spent the last 7 years working on was appreciated by a small handful of mathematicians and theoretical chemists, but totally irrelevant, "off the radar screen" to most departments and companies. (it was also the recession of the early 90's and nobody was getting work, but that's beside the point). I decided to do a second postdoc with a group that did experiment AND theory hoping to move into areas of theory that were more practical. I owe a great deal to my then boss, a true rugged individualist who, in many ways, worked outside the system to achieve his personal dreams. The opportunities got better ... some. After leaving his group, I joined a major supercomputing center as a visualization specialist with a 40% research appointment. My prof warned not to consider it permanent and to use it as a stepping stone. It became far more than that. It was not a great place to build a research group in the same sense as one would have in a department, but it was an exceptional place for opportunity. Worked with researchers in nearly every department, got international exposure, lots of travel. Met many VIPS and corporate CEO's. Plenty of undergrad students to supervise (most often making more than I when they left). Spent some time on Wall Street ...lots of great opportunities there if you want to give up science and do lots of algorithm development and computation. Learned important skills for making deals with corporations and getting contracts, writing federal grants. There was more money and resources than any department could offer. I left that place after 7 years a far more valuable and skilled person. I also now see how narrow and insular most academic departments are, and how hard profs work for scant funding. Very sad. I have moved on now to persue a long forgotten dream of doing experimental work again. I highly recommend breaking into experiment. For a theorist it is hard but not impossible. The grass is indeed greener, but nothing is forever. I'm happy enough having had this additional experience to increase my personal value and perspective. Here are a couple words of advice: 1) successful people have access to machines, technology or experience that is in demand but available to few. 2) never stop taking courses and training workshops, they increase your personal value. 3) Academic theory groups concentrate on algorithm development, but industry concentrates on using existing, well proven commercial packages to get the job done. Few companies support software and algorithm development ... it is costly ... except tools to get data > from one program into another (the exception being companies like MSI, that develop modeling software). 3) Collaboration is everything! Learn to work with people, not in a vacuum. Most grad students, postdocs and even Jr Profs do not understand this well. 4) If you're going to program for a living, learn some modern software design concepts from a CS department. FORTRAN alone won't cut it in the software industry. Try C++, Java, Python, Perl etc. You'll be up against CS majors, but your value will be in your understanding of Science and applications, ability to write and lead. 5) Nothing is forever. Always use your present job as a platform to prepare for your next adventure. Best of Luck ---------------------------------------------------------------------- Speaking from a certain degree of experience (PhD, Gas-Phase/Computatinoal Inorganic), I can say you have three options: (1) post-doc for someone in an applied computational area, with bio-emphasis. (2) Sales/Support/Programming somewhere like Wavefunction or MSI. (3) Sysadmin, hopefully for a chemistry department, but at least a department that needs a scientific programmer/area expert. Use this time to acquire more marketable skills. (4) Do a good post-doc with a well-regarded theorist, and try your luck as a professor. ... ... in short, if you want to go to industry, then I'd look for a post-doc with a group that does at least some experimental work, and give it a go. An ACS short-course or two, some time spent with Leach, "Molecular Modeling, Principles and Applications", and a project that looks somewhat applied, and you should be fine. --------------------------------------------------------- I'm also finishing my Ph-D on theoretical chemistry. If you find any tips interesting could you resume it, in the end, also for me please? I would like to stay in my country for a permanent job or post-doc somewhere in Europe so I think we should not be "fighting" for the same job :-) Cheers, --------------------------------------------------------------- getting an industry job as a theoretical chemist might be hard, at least straight after a purely theoretical PhD. However, learning to use theoretical chemistry in solving actual chemistry problems can be done; I've even seen a theoretical solid-state physicist do it. Moving from fundamental to applied is much easier than the other way around! As you suggest, you could choose a postdoc in a more application-oriented research group, and after a couple of years it would be easier to get an industry position. Dow, Union Carbide, Lubrizol and surely many others all have molecular modelling groups. Another possibility, which unfortunately might mean leaving chemistry, is to look for a job in general numerical modelling. Here in ***, I know a couple of quantum chemists working at the research division of the national meteorological institute doing climate modelling, and another (M. Sc, in fact) working for the military research institute modelling something secret. ------------------------------------------------------------- I am afraid that yon something about practical applications of theoretical chemistry. It is a pitty, that professors still let people graduate on pure theoretical chemistry. There is a wide area of practical applications of theoretical chemistry and people should learn about that in order to be able to make benefits of their study in real life. ---------------------------------------------------------The end-- __________________________________________________ Do You Yahoo!? Get email at your own domain with Yahoo! Mail. http://personal.mail.yahoo.com/?.refer=text From chemistry-request@server.ccl.net Fri Mar 30 02:26:33 2001 Received: from fyserv1.fy.chalmers.se ([129.16.110.66]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2U7QWD11804 for ; Fri, 30 Mar 2001 02:26:32 -0500 Received: from fy.chalmers.se (ftf-pc32.fy.chalmers.se [129.16.112.162]) by fyserv1.fy.chalmers.se (8.8.8/8.8.8) with ESMTP id JAA03088 for ; Fri, 30 Mar 2001 09:26:56 +0200 (MET DST) Message-ID: <3AC4360B.E3655806@fy.chalmers.se> Date: Fri, 30 Mar 2001 09:30:19 +0200 From: Patrik Johansson Organization: CTH X-Mailer: Mozilla 4.51 [sv] (Win98; I) X-Accept-Language: sv MIME-Version: 1.0 To: chemistry@CCL.net Subject: Summary G98 %RWF Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers Thank you everyone for your informative answers (you can stop now...) The topic seems to be one that alot of people had encountered and the solutions suggested/knowledge in short: - There is no way to force reading of more than one %RWF line - Rev A.7 has a limit of 80 chars - need to re-compile to get around - Rev A.9 has a limit of 120 chars, next version will have 500 - The Windows version (I do not have that one) has additional problems - The total limit is 16GB anyway The total recommendation were to keep the filenames short. Two suggestions of more practical work-around nature were suggested by Dr. Jeremy Greenwood ('Tack sa mycket') and Jianmiao Fan: They suggested aliases or linking of the long (present directory) to short variables like a single letter. I guess that this is what I'll try to do first. all the best /Patrik -- Patrik Johansson Scientist Materials Physics Chalmers University of Technology patrikj@fy.chalmers.se From chemistry-request@server.ccl.net Fri Mar 30 09:11:57 2001 Received: from c0mailgw01.prontomail.com ([216.163.180.10]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2UEBuD14681 for ; Fri, 30 Mar 2001 09:11:57 -0500 Received: from mail18.prontomail.com (209.185.149.118) by c0mailgw01.prontomail.com (NPlex 5.5.015.3) id 3AAEA2A3000677FC for chemistry@ccl.net; Fri, 30 Mar 2001 06:08:32 -0800 Received: from c0web10 (216.163.180.10) by mail18.prontomail.com (NPlex 2.0.123) for chemistry@ccl.net; Fri, 30 Mar 2001 06:08:33 -0800 From: "nahoko matsuzawa" Message-Id: <0DBA2E143F125D1178F200807CF9CA90@nahoko.nandomail.com> Date: Fri, 30 Mar 2001 06:08:49 -0800 X-Priority: Normal Content-Type: text/plain; charset=ISO-8859-1 To: chemistry@ccl.net Subject: hydrogen molecule with planewave code X-Mailer: Web Based Pronto Mime-Version: 1.0 Content-Transfer-Encoding: 7bit Greetings! I tried to calculate the hydrogen molecule using a planewave code. I consistently got a binding of 6.5 eV (cf expt 4.5 eV), geometry is correct. I tried PW91, LDA, 8x8x8 kpoints, gamma point and even a different code (both ultrasoft pseudopotential codes). Then I calculated the same molecule with g98 and PW91, then I got 4.4 eV of binding. Would somebody please enlightens me whats wrong? Is it known about the planewave method being unable to get the correct energy of diatomic molecules? Or I did something terribly wrong? Thanks very much in advance nahoko ________________________________________________________________ To get your free Web-based E-mail go to http://www.nandomail.com From chemistry-request@server.ccl.net Fri Mar 30 03:32:20 2001 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2U8WKD12170 for ; Fri, 30 Mar 2001 03:32:20 -0500 Received: from barry.mail.mindspring.net (barry.mail.mindspring.net [207.69.200.25]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id DAA28907 for ; Fri, 30 Mar 2001 03:32:19 -0500 (EST) Received: from [216.175.121.73] (user-vcauua9.dsl.mindspring.com [216.175.121.73]) by barry.mail.mindspring.net (8.9.3/8.8.5) with ESMTP id XAA13119; Thu, 29 Mar 2001 23:46:06 -0500 (EST) Mime-Version: 1.0 X-Sender: (Unverified) Message-Id: Date: Thu, 29 Mar 2001 20:45:50 -0800 To: ATV Virology List <-osiris-@usa.net> From: "David M. Sander, Ph.D." Subject: Update: All the Virology on the WWW Content-Type: multipart/alternative; boundary="============_-1226193416==_ma============" --============_-1226193416==_ma============ Content-Type: text/plain; charset="us-ascii" ; format="flowed" ALL THE VIROLOGY ON THE WWW UPDATE http://www.virology.net ===================================================================== All the Virology on the WWW (ATV) is pleased to announce several new developments of interest to our visitors: * Scientific Meeting Calendar at ATV -- All the Virology meetings in one site, sorted by date. * Job Listings and Job Sites for Virologists -- Looking for a job or a postdoc? We've the resources you need. * Free! Space for your Article in ATV's new Virology and Microbiology Article Repository * Big Picture Book of Viruses - submit your images or tell us about your favorites! * More About All the Virology on the WWW Thanks for your continued support of All the Virology on the WWW! If you aren't familiar with the site, or if you would like me to add a site to ATV, please read "About All the Virology on the WWW" below. - - - - - - - - - - Virology PowerPoint Learning Series Available: ============================================== Teach America Corporation has just released the VIROLOGY PowerPoint Learning Series - a CD-ROM containing 300 visuals in 16 PowerPoint files. The series is designed to enhance the instruction of virology to medical and veterinary students. The PowerPoint files can be modified to match the sequence and specific information required for lecture. The cost of the VIROLOGY PowerPoint Learning Series is $350 plus $10 shipping and handling. For more information or to order your copy, contact Teach America Corporation at http://www.teachamerica.com or call 1-800-735-8721. - - - - - - - - - - Scientific Meeting Calendar: ============================ We have developed a virology/microbiology meeting calendar for ATV users that will allow you rapid access to meeting of interest. Meetings are sorted by date for your convenience: http://www.virology.net/garryfavwebmeet.html If you would like to add a meeting to the calendar, just drop us a line. - - - - - - - - - - Virology Job Resources: ============================ We have a huge collection of job resources for ATV users that will help you find that next postdoc or other scientific position: http://www.virology.net/garryfavwebjobs.html - - - - - - - - - - New Virology and Microbiology Article Repository: ================================================= Do you have an article on virology or microbiology that you think would be of interest to other microbiologists and virologists? ATV is now providing space for these publications in our new article repository, for free! We have even accepted poetry! Check it out at: http://www.virology.net/ATVarticles.html - - - - - - - - - - The Big Picture Book of Viruses: ================================ http://www.virology.net/Big_Virology/BVHomePage.html The Big Picture Book of Viruses continues to prosper with many images being added every month. If you have a virology image you would like to share with the public, or a Web site with viral images please contact us. - - - - - - - - - - About All the Virology on the WWW: ================================== http://www.virology.net This comprehensive page lists all the WWW sites that contain information about Virology, Epidemiology and Public Health, General Virology, Specific Viruses, Microbiology, AIDS, Emerging Viruses, Vaccines, Gene Therapy, Biological Warfare, Taxonomy, Virology and Microbiology News, Academic Departments, Virology Institutes, Genomic data, research labs and other Health Related Sites in addition to web sites regarding Science Jobs, Scientific Meetings, Government Agencies, Journals, Scientific Societies, Patent and Legal Resources, Scientific Companies, and much, much more. All the Virology on the WWW also contains On-line Virology Course Notes, a Virology Bookshop, and a catalog of viral images - The Big Picture Book of Viruses. This site is maintained and updated often. Any submissions, additions or corrections that you might have would be very much appreciated, and can be made using the following form: http://www.virology.net/garryfavwebadd.html With your assistance, this Web Site will continue to be the best resource of its kind on the web. For those of you who maintain your own web pages, please send me your address or use our site submission form and I will gladly add it to the list. ---------------------------------------------------------------------------- (Please note that netiquette forbids us from sending out information releases to those individuals who do not wish to receive them. Our distribution list is small, and hand selected. All recipients of our releases were added to this seldom used (last message in March 1999) list after a visit to our Internet site or from a request to be included. On rare occasions we make a mistake and inadvertently send out material which you may not wish to receive. Please send us a nice note and we will remove you from our list immediately). -- _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ David M. Sander, Ph.D E-Mail: dmsander@ix.netcom.com Sander & Associates, Consultants 2561 East Tiffany Lane Fax: (916) 361-7281 Sacramento, CA 95827-1403 Phone: (916) 366-9663 All the Virology: http://www.virology.net http://www.tulane.edu/~dmsander/garryfavweb.html Personal WWW Homepage: http://www.virology.net/DMS/DMSHomePage.html _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ --============_-1226193416==_ma============ Content-Type: text/html; charset="us-ascii" Update: All the Virology on the WWW

ALL THE VIROLOGY ON THE WWW UPDATE

http://www.virology.net

=====================================================================

All the Virology on the WWW (ATV) is pleased to announce several new developments of interest to our visitors:

* Scientific Meeting Calendar at ATV -- All the Virology meetings in one site, sorted by date.

* Job Listings and Job Sites for Virologists -- Looking for a job or a postdoc?  We've the resources you need.

* Free!  Space for your Article in ATV's new Virology and Microbiology Article Repository

* Big Picture Book of Viruses - submit your images or tell us about your favorites!

* More About All the Virology on the WWW

Thanks for your continued support of All the Virology on the WWW!

If you aren't familiar with the site, or if you would like me to add a site to ATV, please read "About All the Virology on the WWW" below.
 

- - - - - - - - - -

Virology PowerPoint Learning Series Available:
==============================================

Teach America Corporation has just released the VIROLOGY PowerPoint Learning
Series - a CD-ROM containing 300 visuals in 16 PowerPoint files. The series
is designed to enhance the instruction of virology to medical and veterinary
students. The PowerPoint files can be modified to match the sequence and
specific information required for lecture.

The cost of the VIROLOGY PowerPoint Learning Series is $350 plus $10
shipping and handling. For more information or to order your copy, contact
Teach America Corporation at http://www.teachamerica.com or call 1-800-735-8721.
 
- - - - - - - - - -

Scientific Meeting Calendar:
============================

We have developed a virology/microbiology meeting calendar for ATV users that will allow you rapid access to meeting of interest.  Meetings are sorted by date for your convenience:
       
        http://www.virology.net/garryfavwebmeet.html

If you would like to add a meeting to the calendar, just drop us a line.

- - - - - - - - - -

Virology Job Resources:
============================

We have a huge collection of job resources for ATV users that will help you find that next postdoc or other scientific position:
       
        http://www.virology.net/garryfavwebjobs.html

- - - - - - - - - -

New Virology and Microbiology Article Repository:
=================================================

Do you have an article on virology or microbiology that you think would be of interest to other microbiologists and virologists?  ATV is now providing space for these publications in our new article repository, for free!  We have even accepted poetry!  Check it out at:

        http://www.virology.net/ATVarticles.html
 
- - - - - - - - - -

The Big Picture Book of Viruses:
================================

        http://www.virology.net/Big_Virology/BVHomePage.html

The Big Picture Book of Viruses continues to prosper with many images being added every month.  If you have a virology image you would like to share with the public, or a Web site with viral images please contact us.

- - - - - - - - - -

About All the Virology on the WWW:
==================================

        http://www.virology.net

This comprehensive page lists all the WWW sites that contain information about Virology, Epidemiology and Public Health, General Virology, Specific Viruses, Microbiology, AIDS, Emerging Viruses, Vaccines, Gene Therapy, Biological Warfare, Taxonomy, Virology and Microbiology News, Academic Departments, Virology Institutes, Genomic data, research labs and other Health Related Sites in addition to web sites regarding Science Jobs, Scientific Meetings, Government Agencies, Journals, Scientific Societies, Patent and Legal Resources, Scientific Companies, and much, much more.

All the Virology on the WWW also contains On-line Virology Course Notes, a Virology Bookshop, and a catalog of viral images - The Big Picture Book of Viruses.

This site is maintained and updated often.  Any submissions, additions or corrections that you might have would be very much appreciated, and can be made using the following form:

        http://www.virology.net/garryfavwebadd.html

With your assistance, this Web Site will continue to be the best resource of its kind on the web.  For those of you who maintain your own web pages, please send me your address or use our site submission form and I will gladly add it to the list.


----------------------------------------------------------------------------


(Please note that netiquette forbids us from sending out information releases to those individuals who do not wish to receive them.  Our distribution list is small, and hand selected.  All recipients of our releases were added to this seldom used (last message in March 1999) list after a visit to our Internet site or from a request to be included.  On rare occasions we make a mistake and inadvertently send out material which you may not wish to receive.  Please send us a nice note and we will remove you from our list immediately).
--


_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

David M. Sander, Ph.D            E-Mail: dmsander@ix.netcom.com
Sander & Associates, Consultants   
2561 East Tiffany Lane                Fax:    (916) 361-7281     
Sacramento, CA 95827-1403          Phone:  (916) 366-9663            

All the Virology: http://www.virology.net
                  http://www.tulane.edu/~dmsander/garryfavweb.html

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--============_-1226193416==_ma============-- From chemistry-request@server.ccl.net Fri Mar 30 07:24:16 2001 Received: from rzcomm1.rz.tu-bs.de ([134.169.9.107]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2UCOGD14206 for ; Fri, 30 Mar 2001 07:24:16 -0500 Received: from b305.phchem.nat.tu-bs.de (b-305.phchem.nat.tu-bs.de [134.169.71.138]) by rzcomm1.rz.tu-bs.de (8.9.3 (PHNE_21697)/8.9.3) with SMTP id OAA02791; Fri, 30 Mar 2001 14:24:13 +0200 (METDST) Message-Id: <3.0.6.32.20010330142550.007f1450@mail.tu-bs.de> X-Sender: lpreu@mail.tu-bs.de X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Fri, 30 Mar 2001 14:25:50 +0200 To: Richard Wood From: "Dr. Lutz Preu" Subject: Re: CCL:Chem2Pac Cc: chemistry@ccl.net In-Reply-To: <3AC234D9.453D62AE@cornell.edu> Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f2UCOGD14207 At 02:00 PM 03/28/2001 -0500, you wrote: >Hi all > >Does anyone know whatever became of the program Chem2Pac, >written by Marcio Cyrillo? I have copies on two of my pc's >and I've reconfigured both of them (one accidentally, one on >purpose) and I need to get new codes so I can use the program. >I've done a web search and nothing comes up. > >Thanks, >Richard Dear Richard, For the Chem2Pac homepage try http://www.ifi.unicamp.br/gsonm/chem2pac/ Lutz *********************************************** Dr. Lutz Preu Institut für Pharmazeutische Chemie der Technischen Universität Braunschweig Beethovenstr. 55 38106 Braunschweig Germany Tel: +49/(0)531 3912763 Fax: +49/(0)531 3912799 e-mail: l.preu@tu-bs.de *********************************************** From chemistry-request@server.ccl.net Fri Mar 30 16:29:08 2001 Received: from ivory.trentu.ca ([192.75.12.103]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2ULT8D16902 for ; Fri, 30 Mar 2001 16:29:08 -0500 Received: from trentu.ca ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with ESMTP id <01K1TBPMS3X6004TWX@trentu.ca> for chemistry@ccl.net; Fri, 30 Mar 2001 16:28:40 EST Date: Fri, 30 Mar 2001 16:34:20 -0500 From: elewars Subject: rwf and diskspace: an example To: chemistry@ccl.net Message-id: <3AC4FBDC.EF950FF8@trentu.ca> MIME-version: 1.0 X-Mailer: Mozilla 4.7 [en] (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en There has recently been some interest in how to use the rwf option in Gaussian to expand diskspace. For G98W on a Pentium 3 or 4 with Windows NT this works, making about 15 GB of scratch space available. I think this is about the limit for this hardware/operatng system. E. Lewars === %Mem=100000000 %rwf=a,240mw,b,240mw,c,240mw,d,240mw,e,240mw,f,240mw,g,240mw,h,-1 # MP2/6-31G(df,p) Opt(ts, NoEigenTest, CalcFC) Maxdisk=15360MB TS (Cs) for extrusion of oxirene from Barrelene oxide. Input HF/3-21G 0 1 1 -2.225303164 -1.234616297 -0.370881797 6 -1.424707047 -0.678859001 0.071526421 6 -1.424707047 0.678859001 0.071526421 6 -0.259354622 -1.340462757 0.500421733 1 -2.225303164 1.234616297 -0.370881797 6 -0.259354622 1.340462757 0.500421733 6 0.636609827 -0.675476925 1.383185491 6 0.842365698 -0.651734023 -1.341593819 6 0.842365698 0.651734023 -1.341593819 6 0.636609827 0.675476925 1.383185491 1 1.340820586 -1.243329937 1.958212821 1 1.340820586 1.243329937 1.958212821 1 -0.220194836 2.411187115 0.438222904 1 -0.220194836 -2.411187115 0.438222904 1 1.402466055 -1.530879903 -1.518286284 8 -0.185405100 0.000000000 -2.241614833 1 1.402466055 1.530879903 -1.518286284