From shin@hermes.fju.edu.tw Fri Apr 25 05:38:35 1997 Received: from hermes.fju.edu.tw for shin@hermes.fju.edu.tw by www.ccl.net (8.8.3/950822.1) id EAA19200; Fri, 25 Apr 1997 04:40:15 -0400 (EDT) Received: by hermes.fju.edu.tw (AIX 3.2/UCB 5.64/4.03) id AA14269; Fri, 25 Apr 1997 16:13:05 +0800 Date: Fri, 25 Apr 1997 16:13:05 +0800 From: shin@hermes.fju.edu.tw (Shin-Inn Chen) Message-Id: <9704250813.AA14269@hermes.fju.edu.tw> To: chemistry@www.ccl.net Subject: G94 problem dear netters: i got error message as below when doing MP2 single-point calculation by Gaussian 94. what dose it mean and how to prevent it ? ****************************************************************************** Leave Link 801 at Fri Apr 25 15:22:36 1997, MaxMem= 12000000 cpu: .0 (Enter /apps/g94/l906.exe) FulOut=F Deriv=F AODrv=F MMem= 9 MDisk= 28 NDisk1= 8466000 NDisk= 247048000 MDiskD= 28 NOA= 28 W3Min= 994840 MinDsk= 1230593 NDisk2= 11627920 NBas6D= 209 NBas2D= 19920 NTT= 21945 NDExt= 0 LenExt= 10000000 MDV= 12000000 MDiskM= 664 NBas2p= 19920 Disk-based method using OVN memory for 28 occupieds at a time. Estimated scratch disk usage= 247048000 words. IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 IMap= 21 22 23 24 25 26 27 28 Actual scratch disk usage= 246729597 words. Erroneous write. write -1 instead of 4096 Write error in NtrExt1 ******************************************************************************* thanks for your help :) e-mail: hermes.fju.edu.tw shin 1997/4/25 From legrand@ccr.jussieu.fr Fri Apr 25 06:38:36 1997 Received: from shiva.jussieu.fr for legrand@ccr.jussieu.fr by www.ccl.net (8.8.3/950822.1) id GAA19402; Fri, 25 Apr 1997 06:12:19 -0400 (EDT) Received: from moka.ccr.jussieu.fr (moka.ccr.jussieu.fr [134.157.1.23]) by shiva.jussieu.fr (8.8.5/jtpda-5.2) with ESMTP id MAA18096 for ; Fri, 25 Apr 1997 12:12:07 +0200 (METDST) Received: from [134.157.11.8] (CP008.enscp.jussieu.fr [134.157.11.8]) by moka.ccr.jussieu.fr (8.8.5/jtpda-5.2) with SMTP id MAA79250 for ; Fri, 25 Apr 1997 12:12:04 +0200 Date: Fri, 25 Apr 1997 12:12:04 +0200 Message-Id: <199704251012.MAA79250@moka.ccr.jussieu.fr> X-Sender: legrand@moka.ccr.jussieu.fr Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: legrand@ccr.jussieu.fr (M. Legrand) Subject: metallic clusters Dear netters, I would like to know which software use to calculate energy of metallic clusters of iron and chromium. Thanks. Answers'll be summerize. ------------------------------------------------------------------- Mederic Legrand (legrand@ccr.jussieu.fr) "Le savoir augmente la faute et avec elle la responsabilite" Ersnt Junger "L'ignorance d'une chose n'est pas la preuve de sa non existence" Proverbe de philosophie musulmane From boufer@cennas.nhmfl.gov Fri Apr 25 09:38:38 1997 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.8.3/950822.1) id JAA20113; Fri, 25 Apr 1997 09:35:19 -0400 (EDT) Received: from localhost (boufer@localhost) by cennas.nhmfl.gov (8.8.5/8.8.5) with SMTP id JAA18618 for ; Fri, 25 Apr 1997 09:35:20 -0400 (EDT) Date: Fri, 25 Apr 1997 09:35:20 -0400 (EDT) From: Ahmed Bouferguene X-Sender: boufer@cennas To: CHEMISTRY@www.ccl.net Subject: G-92 : Charge Keyword Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi CCL'ers, When CHARGE keyword is used to define a point charge, it requires four variables : Xcharge, Ycharge, Zcharge, charge. The question is with respect to which coordinate-frame one should enter these values ? Any help would be appreciated. From Craig.Wilson@bristol.ac.uk Fri Apr 25 12:38:52 1997 Received: from dira.bris.ac.uk for Craig.Wilson@bristol.ac.uk by www.ccl.net (8.8.3/950822.1) id MAA21226; Fri, 25 Apr 1997 12:01:21 -0400 (EDT) Received: from mail.bris.ac.uk by dira.bris.ac.uk with SMTP (PP); Fri, 25 Apr 1997 17:00:25 +0100 Received: from dora.chm.bris.ac.uk (dora.chm.bris.ac.uk [137.222.40.138]) by mail.bris.ac.uk (8.8.5/8.7.3) with SMTP id QAA01656; Fri, 25 Apr 1997 16:55:35 +0100 (BST) From: "Dr. Craig Wilson" Sender: chcw@bristol.ac.uk Reply-To: Craig.Wilson@bristol.ac.uk To: Shin-Inn Chen cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:G:G94 problem In-Reply-To: <9704250813.AA14269@hermes.fju.edu.tw> Message-ID: Date: Fri, 25 Apr 1997 16:56:36 +0100 (British Summer Time) Priority: NORMAL X-Mailer: Simeon for Win32 Version 4.1 Build (3) X-Authentication: none MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII On Fri, 25 Apr 1997 16:13:05 +0800 Shin-Inn Chen wrote: > dear netters: > i got error message as below when doing MP2 single-point calculation > by Gaussian 94. what dose it mean and how to prevent it ? > > ****************************************************************************** > Leave Link 801 at Fri Apr 25 15:22:36 1997, MaxMem= 12000000 cpu: .0 > (Enter /apps/g94/l906.exe) > FulOut=F Deriv=F AODrv=F > MMem= 9 MDisk= 28 NDisk1= 8466000 > NDisk= 247048000 MDiskD= 28 NOA= 28 > W3Min= 994840 MinDsk= 1230593 NDisk2= 11627920 > NBas6D= 209 NBas2D= 19920 NTT= 21945 > NDExt= 0 LenExt= 10000000 MDV= 12000000 > MDiskM= 664 NBas2p= 19920 > Disk-based method using OVN memory for 28 occupieds at a time. > Estimated scratch disk usage= 247048000 words. > IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 > IMap= 21 22 23 24 25 26 27 28 > Actual scratch disk usage= 246729597 words. > Erroneous write. write -1 instead of 4096 > Write error in NtrExt1 > ******************************************************************************* Hi! Your problem here is that the MP2 calculation has filled up your disk. This is a common problem, but it can be easily avoided. You have to use the keyword MaxDisk to set a limit of how much disk space can be used. At the moment, the calculation is trying to use 246729597 words of disk space, or about 1.8 Gb !! If you specify Maxdisk = , the calculation will run in that amount of space. E.g., to use 500Mb scratch space, 500Mb = 65,536,000 words, so enter MaxDisk=65536000 in your route section. That should solve the problem. Craig ---------------------- Dr. Craig Wilson (Research Assistant) School of Chemistry University of Bristol BRISTOL BS8 1TH Phone: 0117 928 9000 x 4711 Email: Craig.Wilson@bristol.ac.uk From Jeffrey.Nauss@UC.Edu Fri Apr 25 16:38:43 1997 Received: from blues.fd1.uc.edu for Jeffrey.Nauss@UC.Edu by www.ccl.net (8.8.3/950822.1) id QAA26409; Fri, 25 Apr 1997 16:04:50 -0400 (EDT) Received: from beryllium.crs.uc.edu by UCBEH.SAN.UC.EDU (PMDF V5.0-7 #15949) id <01II4MG3QG8295XBMG@UCBEH.SAN.UC.EDU> for chemistry@www.ccl.net; Fri, 25 Apr 1997 15:57:22 -0500 (EST) Received: by beryllium.crs.uc.edu (950413.SGI.8.6.12/940406.SGI.AUTO) for chemistry@www.ccl.net id PAA12185; Fri, 25 Apr 1997 15:55:35 -0400 Date: Fri, 25 Apr 1997 15:55:34 -0400 From: Jeffrey.Nauss@UC.Edu (Jeffrey L. Nauss) Subject: XIVth International Conference on Phosphorus Chemistry To: chemistry@www.ccl.net Reply-to: Jeffrey.Nauss@UC.Edu Message-id: <9704251555.ZM12183@beryllium.crs.uc.edu> Organization: Dept. Chemistry, University of Cincinnati MIME-version: 1.0 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT X-Zm-Priority: Low The XIVth International Conference on Phosphorus Chemistry will be held in Cincinnati, Ohio (U.S.A.) on July 12-17, 1998. The scope of this conference will cover phosphorus-related chemistry and will include a session on theoretical aspects of phosphorus chemistry. The main WWW site for this conference is at URL http://www.usc.edu/dept/chemistry/ICPC14/index.html You may preregister for the conference at that URL. Further information is shown below. Please consider attending this important international meeting. About ICPC14... You are cordially invited to attend the XIVth International Conference on Phosphorus Chemistry, to be held in Cincinnati, Ohio (U.S.A.) on July 12-17, 1998. Dr. Frank H. (Hal) Ebetino, Procter & Gamble Pharmaceuticals, is the General Chairman of the meeting. The conference is typically attended by scientists from over 30 countries. The expected ICPC14 attendance is 500 to 600.The meeting will cover phosphorus-related chemistry in a wide range of disciplines. Examples of areas and topics covered in previous ICPC sessions can be found here. As the program of ICPC14 is developed (send your input to Hal or to Charles McKenna), the general areas, topics and emphases of the meeting will be found on this page. Scope As in previous meetings, all aspects of phosphorus chemistry will be represented. However, our aim will be to give special emphasis to biomedical and industrial applications. Main Topics Phosphorus In Organic Synthesis & Stereochemistry Structure and Reactivity of Organic Phosphorus Compounds Inorganic Phosphorus, New Materials Phosphorus Coordination Compounds and Their Use in Catalysis Phospholipids in Membranes, Lyposomes and Other Organized Systems Phosphorus Compounds in Medicinal Chemistry 31P NMR in Biological Systems Nucleotides-Chemistry and Delivery-From Basics to Therapy Phosphorylated Proteins Phosphorus Chemistry in Agriculture, Industry and Materials Sciences Theoretical Aspects of Phosphorus Chemistry Dental and Medicinal Chemistry of Calcium Phosphates and Bisphosphonates -- Jeffrey L. Nauss, PhD Telephone: 513-556-0148 Dir. Molec. Model. Serv. Fax: 513-556-9239 Department of Chemistry e-mail: Jeffrey.Nauss@UC.Edu University of Cincinnati URL http://www.che.uc.edu/~nauss