From chemistry-request@server.ccl.net Sun Jun 27 01:15:27 1999 Received: from LMSMRM ([202.127.25.133]) by server.ccl.net (8.8.7/8.8.7) with SMTP id BAA01481 for ; Sun, 27 Jun 1999 01:15:20 -0400 Received: from LMSMRM (localhost [127.0.0.1]) by LMSMRM (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id NAA04810 for ; Sun, 27 Jun 1999 13:07:22 +0900 Sender: user@iris.sipp.ac.cn Message-ID: <3775A378.41C6@iris.sipp.ac.cn> Date: Sun, 27 Jun 1999 13:07:20 +0900 From: maoxiang Organization: iris.sipp.ac.cn X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: chemistry@ccl.net Subject: problem in GAMESS-UK Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, everyone: I have sent a message about my problem in the GAMESS-UK, but I do not receive the answers. Here I send the same question to you , hope you can help me. I am doing optimize to my system( I put the mopac file in the email), but I got the error says that some angle is out of the range of 0 to 180. But when I view the last snapshot of the run, I do not see the one which cause the problem.I have also set a dummy atom in another file, but I met the same problem. So would you please tell me how to solve the problem, and It is important to me in my further works. Thanks in advance. With best regards, Mao --------------------------------------------- O 0.000000 0 0.000000 0 0.000000 0 0 0 0 H 0.949915 1 0.000000 0 0.000000 0 1 0 0 H 0.949533 1 109.452784 1 0.000000 0 1 2 0 C 3.251621 1 97.681942 1 -44.790852 1 2 1 3 H 2.772200 1 98.979968 1 40.305768 1 2 1 4 H 2.213362 1 133.358803 1 20.806135 1 2 1 4 C 1.526653 1 103.094653 1 -0.818695 1 4 2 1 N 1.474007 1 31.018732 1 111.999691 1 4 2 7 H 1.107589 1 82.727170 1 -106.490532 1 4 2 7 H 1.050082 1 139.484306 1 139.616746 1 4 2 7 O 1.402960 1 107.047210 1 -41.523973 1 7 4 2 H 1.050090 1 110.994186 1 122.034956 1 7 4 11 H 1.049837 1 112.252853 1 -119.482879 1 7 4 11 H 0.971935 1 105.771072 1 62.814553 1 11 7 4 ----------------------------------------------------- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | Mao Xiang | | Lab of Molecular Regulation for Microbial Secondary Metabolism | | Shanghai institute of Plant Physiology, Academia Sinica | | 300 Fenglin Road, Shanghai, China, 200032 | | Tel: +86-21-64042090-4791 | | Fax: +86-21-64042385 | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From chemistry-request@server.ccl.net Sun Jun 27 02:26:14 1999 Received: from giascla.vsnl.net.in (giascla.vsnl.net.in [202.54.8.1]) by server.ccl.net (8.8.7/8.8.7) with SMTP id CAA02266 for ; Sun, 27 Jun 1999 02:26:10 -0400 From: guhafam@giascla.vsnl.net.in Received: from localhost by giascla.vsnl.net.in (SMI-8.6/SMI-SVR4) id LAA03875; Sun, 27 Jun 1999 11:52:58 +0530 Date: Sun, 27 Jun 1999 11:52:58 +0530 (IST) X-Sender: guhafam@giascla To: chemistry@ccl.net Subject: Advice for a beginner. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I've completed my Bachelors in Chemistry.I've always had an interest in quantum mechanics and physical chemistry in general.I'm also interested in computer programming.For some time I was wondering as to how I could combine both my interests.Around 3 o 4 months back I joined this list and since then I've been 'lurking'.From what little I understand it seems that this topic would enable me to combine both my passions. I will now be starting my Masters (at IIT Kharagpur) and I'd be really grateful if anybody could advise me on how to get into the subject of Molecular Mechanics/Modeling and general computational chemistry. I would like to do a thesis on some area of computational chem. for my Masters and maybe pursue a PhD.But before all that I'd like some information on the subject and some pointers (online would be nice) as to what it involves,what's the applications and basically in which direction should I focus on during my course to go deeper into this topic. TIA, Bye, Rajarshi ---------------------------------------------- Do molecular biologists wear designer genes ?? ---------------------------------------------- Any sufficiently advanced technology is indistinguishable from magic. -- Arthur C. Clarke ----------------------------------------------- From chemistry-request@server.ccl.net Fri Jun 25 18:57:28 1999 Received: from outland.cyberwar.com (root@outland.cyberwar.com [206.88.128.42]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA19451 for ; Fri, 25 Jun 1999 18:57:28 -0400 Received: from cyberwar.com (ppp04-14.cyberwar.com [206.88.129.99]) by outland.cyberwar.com (8.9.3/8.9.3) with ESMTP id SAA00778 for ; Fri, 25 Jun 1999 18:53:29 -0400 (EDT) Sender: nathan@cyberwar.com Message-ID: <377409FF.DA21ADF4@cyberwar.com> Date: Fri, 25 Jun 1999 19:00:15 -0400 From: Nathan Stevens X-Mailer: Mozilla 4.5 [en] (X11; I; Linux 2.0.36 i586) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: ChemConsole v-0.3 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit You can now find version 0.3 of ChemConsole in the usual places. This version adds network support, so now you can run Babel and Mopac remotely. PS. I would like to add support for Gaussian, but I have no knowledge of how gaussian is invoked in a terminal. Being a student it's kind of hard to justifying paying a couple thousand dollars for Gaussian just to see how it works. So if any Gaussian users are willing to donate their time to tell me how to invoke Gaussian and then beta test the code I write, I would greatly appreciate it. Contact me at "nat250@cyberwar.com" or "nat250@mochamail.com" Thanks, Nathan From chemistry-request@server.ccl.net Sun Jun 27 18:14:53 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA04098 for ; Sun, 27 Jun 1999 18:14:53 -0400 Received: from chi6-1.relay.mail.uu.net (chi6-1.relay.mail.uu.net [199.171.54.98]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id SAA22702 for ; Sun, 27 Jun 1999 18:10:27 -0400 (EDT) Received: from uucp1.uu.net by chi6sosrv11.alter.net with SMTP (peer crosschecked as: uucp1.uu.net [192.48.96.81]) id QQgvlw05760 for ; Sun, 27 Jun 1999 22:10:28 GMT Received: from m10.UUCP by uucp1.uu.net with UUCP/RMAIL ; Sun, 27 Jun 1999 18:09:42 -0400 Received: from holly.lorentzian.com by m10.lorentzian.com; Sun, 27 Jun 1999 17:56:31 -0400 Received: (from frisch@localhost) by holly.lorentzian.com (980427.SGI.8.8.8/980728.SGI.AUTOCF) id SAA57059 for chemistry@ccl.net; Sun, 27 Jun 1999 18:06:15 -0400 (EDT) From: frisch@lorentzian.com (Mike Frisch) Message-Id: <199906272206.SAA57059@holly.lorentzian.com> Subject: Re: CCL:Re.derivs of g-funcs To: chemistry@ccl.net Date: Sun, 27 Jun 1999 18:06:15 -0400 (EDT) In-Reply-To: <19990624191431890.AAA239.199@yeager-dell> from "Nathaniel O. J. Malcolm" at Jun 24, 99 02:10:53 pm X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Nathaniel O. J. Malcolm writes: > > thanks to Dmitry Khoroshun who rightly pointed out that > Gaussian doesn't have an algoithm for doing derivative integrals > of angular momentum higher than f-functions, I should have read the manual > properly in the first place! > Actually, G98 can do first and second derivatives for arbitrary angular momenta for almost all types of calculation, including HF, DFT, MP2, QCISD, etc. The one exception is CASSCF. Mike Frisch