From chemistry-request@www.ccl.net Wed Nov 4 02:27:53 1998 Received: from idun.phc.chalmers.se (idun.phc.chalmers.se [129.16.97.44]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id CAA07506 Wed, 4 Nov 1998 02:27:52 -0500 (EST) Received: from pictor.phc.chalmers.se (pictor.phc.chalmers.se [129.16.97.71]) by idun.phc.chalmers.se (8.8.8/8.8.7) with ESMTP id IAA14444 for ; Wed, 4 Nov 1998 08:27:51 +0100 Received: (from kim@localhost) by pictor.phc.chalmers.se (8.8.8/8.8.8) id IAA13745; Wed, 4 Nov 1998 08:27:49 +0100 Date: Wed, 4 Nov 1998 08:27:49 +0100 (MET) From: Kim Bolton To: chemistry@www.ccl.net Subject: Advances in molecular and collision dynamics .. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, A while ago Joel Bowman announced the publication of a book 'Advances in molecular and collision dynamics ...' This was volume 3 in a series. Does anyone know the titles/contents of volumes 1 and 2? (I'm afraid that I've given all the information that I had to our library, hence the lack of detail in the book/series titles given above). Many thanks, Kim ================================================================== = Kim Bolton E-mail - kim@phc.chalmers.se = = Goteborg University Home page - = = Department of Chemistry http://www.che.chalmers.se/~kim = = Physical Chemistry phone - 46-31-7722271 (W) = = SE-412 96 Goteborg - 46-31-163388 (H) = = Sweden fax - 46-31-167194 (W) = ================================================================== From chemistry-request@www.ccl.net Wed Nov 4 02:37:28 1998 Received: from mserv.rug.ac.be (mserv.rug.ac.be [157.193.40.37]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id CAA07574 Wed, 4 Nov 1998 02:37:25 -0500 (EST) Received: from elptrs5.rug.ac.be (elptrs5.rug.ac.be [157.193.113.3]) by mserv.rug.ac.be (8.9.0/8.9.0) with SMTP id IAA04779 for ; Wed, 4 Nov 1998 08:37:22 +0100 (MET) Received: by elptrs5.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA13718; Wed, 4 Nov 1998 08:38:59 +0100 Date: Wed, 4 Nov 1998 08:38:59 +0100 From: Sandra.Wauters@rug.ac.be (Sandra Wauters) Message-Id: <9811040738.AA13718@elptrs5.rug.ac.be> To: CHEMISTRY@www.ccl.net Subject: Problem with Gaussrate Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Md5: zLmVRG0RlrwAHBJuNx15Uw== Dear CCL'ers, I am wondering if anyone has already tried to work with GAUSSRATE ? In trying to make a job run, I always get the following error message : -------------------------------------------------------------------------------- +306 -------------------------------------------------------------------------------- +307 Cartesian coordinates will be used for bound mode vibrations. +308 ******************************************************************************* +309 +310 ****************************************************************************** +311 +312 Potential data from file 4: +313 +314 Gaussrate restart calculation +315 +316 +317 GAUSSIAN 94 will carry out the electronic +318 structure calculations needed for obtaining the +319 required data for the POLYRATE calculation +320 +321 Error reading Gaussian 94 checkpoint file - 1 ~ Has anyone suggestions about how I have to solve this ? Thanks, Sandra From chemistry-request@www.ccl.net Wed Nov 4 02:44:31 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id CAA07629 Wed, 4 Nov 1998 02:44:31 -0500 (EST) Received: from mserv.rug.ac.be (mserv.rug.ac.be [157.193.40.37]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id CAA26066 for ; Wed, 4 Nov 1998 02:44:23 -0500 (EST) Received: from elptrs5.rug.ac.be (elptrs5.rug.ac.be [157.193.113.3]) by mserv.rug.ac.be (8.9.0/8.9.0) with SMTP id IAA05429 for ; Wed, 4 Nov 1998 08:44:22 +0100 (MET) Received: by elptrs5.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA16838; Wed, 4 Nov 1998 08:45:59 +0100 Date: Wed, 4 Nov 1998 08:45:59 +0100 From: Sandra.Wauters@rug.ac.be (Sandra Wauters) Message-Id: <9811040745.AA16838@elptrs5.rug.ac.be> To: CHEMISTRY@ccl.net Subject: Problem with Gaussrate Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Md5: zLmVRG0RlrwAHBJuNx15Uw== Dear CCL'ers, I am wondering if anyone has already tried to work with GAUSSRATE ? In trying to make a job run, I always get the following error message : -------------------------------------------------------------------------------- +306 -------------------------------------------------------------------------------- +307 Cartesian coordinates will be used for bound mode vibrations. +308 ******************************************************************************* +309 +310 ****************************************************************************** +311 +312 Potential data from file 4: +313 +314 Gaussrate restart calculation +315 +316 +317 GAUSSIAN 94 will carry out the electronic +318 structure calculations needed for obtaining the +319 required data for the POLYRATE calculation +320 +321 Error reading Gaussian 94 checkpoint file - 1 ~ Has anyone suggestions about how I have to solve this ? Thanks, Sandra From chemistry-request@www.ccl.net Wed Nov 4 05:48:32 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA08105 Wed, 4 Nov 1998 05:48:32 -0500 (EST) Received: from mail.netchina.com.cn (mail.netchina.com.cn [202.94.1.38]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id FAA27858 for ; Wed, 4 Nov 1998 05:48:23 -0500 (EST) Message-Id: <199811041048.FAA27858@ccl.net> Received: from default ([202.94.7.38]) by mail.netchina.com.cn (Netscape Mail Server v2.02) with SMTP id AAA20383; Wed, 4 Nov 1998 18:35:09 +0800 From: "cnm-soft-subscribe@egroups.com" Organization: cnm To: listmail ReplyTo: cnm-soft-subscribe@egroups.com Date: Wed, 04 Nov 1998 18:43:19 +0800 Subject: 欢迎订阅CNM软件版 X-Priority: 3 如果您对本信不感兴趣，请不必回复，我们决不会再次打扰 欢迎订阅CNM软件版 CNM-SOFT是介绍最新网上软件信息的免费网刊 您只要原信发回，即 From chemistry-request@www.ccl.net Wed Nov 4 10:14:28 1998 Received: from dft.chem.cuhk.edu.hk (dft.chem.cuhk.edu.hk [137.189.38.216]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA09985 Wed, 4 Nov 1998 10:14:26 -0500 (EST) Received: (from pang@localhost) by dft.chem.cuhk.edu.hk (8.9.0.Beta3/8.9.0.Beta3) id XAA01751; Wed, 4 Nov 1998 23:10:10 +0800 (HKT) Date: Wed, 4 Nov 1998 23:10:10 +0800 (HKT) From: patrick To: chemistry@www.ccl.net Subject: LanL2DZ : calculation of single atom, cation and anion Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello! Is it possible to calculate the electronic energy and the energies in thermal analysis using LanL2DZ (basis sets in Gaussian 94) when single atom, single cation and single anion are inspected? In other words, does this basis set (LanL2DZ) give accurate results in computation of atom, cation and anion? Thank you for your attention! Patrick Pang From chemistry-request@www.ccl.net Wed Nov 4 10:55:43 1998 Received: from hartree.chem.kuleuven.ac.be (hartree.quantchem.kuleuven.ac.be [134.58.49.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA10218 Wed, 4 Nov 1998 10:55:41 -0500 (EST) Received: from localhost (steven@localhost) by hartree.chem.kuleuven.ac.be (8.9.0/8.9.0) with ESMTP id SAA50732 for ; Wed, 4 Nov 1998 18:00:53 +0100 Date: Wed, 4 Nov 1998 18:00:53 +0100 (NFT) From: Steven Creve To: Computational Chemistry List Subject: CCL:ONIOM Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, could anyone point me to some detailed description of the ONIOM method? thanks, steven -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92 From chemistry-request@www.ccl.net Wed Nov 4 11:37:32 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA10470 Wed, 4 Nov 1998 11:37:32 -0500 (EST) Received: from t1.chem.umn.edu (corchado@t1.chem.umn.edu [160.94.96.132]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id LAA08195 for ; Wed, 4 Nov 1998 11:37:30 -0500 (EST) Received: from localhost (corchado@localhost) by t1.chem.umn.edu (8.8.5/8.8.5) with SMTP id KAA02396; Wed, 4 Nov 1998 10:35:28 -0600 Date: Wed, 4 Nov 1998 10:35:28 -0600 (CST) From: Jose Corchado To: Sandra Wauters cc: CHEMISTRY@ccl.net Subject: Re: CCL:G:Problem with Gaussrate In-Reply-To: <9811040745.AA16838@elptrs5.rug.ac.be> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > I am wondering if anyone has already tried to work with GAUSSRATE ? Yes, a little bit :-) > In trying to make a job run, I always get the following error message : > > -------------------------------------------------------------------------------- > +306 -------------------------------------------------------------------------------- > +307 Cartesian coordinates will be used for bound mode vibrations. > +308 ******************************************************************************* > +309 > +310 ****************************************************************************** > +311 > +312 Potential data from file 4: > +313 > +314 Gaussrate restart calculation > +315 > +316 > +317 GAUSSIAN 94 will carry out the electronic > +318 structure calculations needed for obtaining the > +319 required data for the POLYRATE calculation > +320 > +321 Error reading Gaussian 94 checkpoint file - 1 For some reason, Gaussrate couldn't read anything from the formated checkpoint file that Gaussian should have generated. One possible reason is that you forgot to put the FCHK keyword in the gaussian input (files 70 through 78), so Gaussian runs but it does not write the formatted checkpoint file, "Test.FChk". Another reason is that the Gaussian job didn't finish succesfully. A file, esp.fu82, should be present in the directory you are running Gaussrate. Take a look at it and try to fix the problem that is causing Gaussian to abort. If this file doesn't exist or is empty, then Gaussrate couldn't run the Gaussian job, probably because of a problem in the "shuttle" script. If this is the case, an error message is usually written in the file with the "time" extension. If you keep having problems, let me know it and we will try to figure out the solution. Jose Corchado ---- Jose C. Corchado Department of Chemistry, University of Minnesota corchado@comp.chem.umn.edu From chemistry-request@www.ccl.net Wed Nov 4 12:48:03 1998 Received: from njmsa.UMDNJ.EDU (root@njmsa.UMDNJ.EDU [130.219.34.100]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA10789 Wed, 4 Nov 1998 12:48:02 -0500 (EST) Received: from localhost (pyadav@localhost [127.0.0.1]) by njmsa.UMDNJ.EDU (8.8.6 (PHNE_14041)/8.8.6) with SMTP id MAA02583 for ; Wed, 4 Nov 1998 12:47:47 -0500 (EST) Date: Wed, 4 Nov 1998 12:47:46 -0500 (EST) From: Prem Yadav To: chemistry@www.ccl.net Subject: books on mol. modeling Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I would appreciate receiving information on some good books in the field of computational chemistry, molecular modeling, protein modeling/engineering and drug design for our library subscription. I'm interested to use these books as a text book for my course on computational biology, and graduate students taking this course are from biochemistry, molecular biology, pharmacology, molecular genetics and microbiology. Review articles, monograms in this area (structure-function relationship) will be welcomed. Thanks in advance and as a normal trend I will summarize the outcome.. Prem Yadav ------------------------------------------------------------------------ Prem Yadav, Ph.D. IST-Academic Computing Center University of Medicine & Dentistry of NJ Voice: 732-235-4172 Room No. SB-11 Fax: 732-235-5252 675 Hoes Lane Email: pyadav@umdnj.edu Piscataway, NJ 08854-5635 http://www.umdnj.edu/~pyadav/prem.html ------------------------------------------------------------------------- From chemistry-request@www.ccl.net Wed Nov 4 13:41:29 1998 Received: from cliff.uottawa.ca (root@cliff.uottawa.ca [137.122.6.65]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA11175 Wed, 4 Nov 1998 13:41:27 -0500 (EST) Received: from oreo.science.uottawa.ca (oreo.science.uottawa.ca [137.122.43.15]) by cliff.uottawa.ca (8.8.8/8.8.7) with ESMTP id NAA36868 for ; Wed, 4 Nov 1998 13:41:27 -0500 Received: from OREO/SpoolDir by oreo.science.uottawa.ca (Mercury 1.43); 4 Nov 98 13:41:33 GMT-5 Received: from SpoolDir by OREO (Mercury 1.43); 4 Nov 98 13:41:28 GMT-5 Received: from erik (137.122.43.165) by oreo.science.uottawa.ca (Mercury 1.43); 4 Nov 98 13:41:19 GMT-5 Sender: boufer@uottawa.ca Message-ID: <36409B8A.167E@cennas.nhmfl.gov> Date: Wed, 04 Nov 1998 13:23:06 -0500 From: boufer Organization: None X-Mailer: Mozilla 2.02 (X11; I; AIX 1) MIME-Version: 1.0 To: "Comp. Chem. List" Subject: G92 on SGI, a Technical question. Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Greetings all, Thanks a lot for those who answered my question. Le me give you some more details about my problem. The work station is an Iris - (1 Processor) Main memory~(as given by hinv command ) = 384 MegaBytes Data cache size: 32 Kbytes Instruction cache size: 32 Kbytes Believe me or not, I am just tying to optimize the geometry of urea~(H2N CO NH2) using a 6-31G** basis at the SCF level. I thought this should not be a big deal, since I am the only user on the machine. Thanks for your time and help. -- Ahmed From chemistry-request@www.ccl.net Wed Nov 4 19:53:35 1998 Received: from kappa.ucdavis.edu (kappa.ucdavis.edu [169.237.38.55]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id TAA19124 Wed, 4 Nov 1998 19:53:33 -0500 (EST) Received: (from lee@localhost) by kappa.ucdavis.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id QAA03849 for chemistry@www.ccl.net; Wed, 4 Nov 1998 16:53:20 -0800 From: "Eun Joo Lee" Message-Id: <9811041653.ZM3847@kappa.ucdavis.edu> Date: Wed, 4 Nov 1998 16:53:20 -0800 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: normal mode Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Netters, Does anybody know how to increase the significant number for normal mode in Gaussian94 calculation? G94 produce only 2 significant number after decimal point (e.g.: 0.17) and I would like to know how to increase those figures to get more precise number. I would give you many thanks whoever knows this trick (but no thanks to refering any books or papers).