From chemistry-request@server.ccl.net Sat May 22 01:05:37 1999 Received: from cassandra.overnet.com.ar (root@home.overnet.com.ar [200.10.96.12]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA11967 for ; Sat, 22 May 1999 01:05:32 -0400 Received: from lucien ([205.181.166.240]) by cassandra.overnet.com.ar (8.9.3/8.7.3) with ESMTP id CAA10400; Sat, 22 May 1999 02:16:10 -0300 Message-Id: <199905220516.CAA10400@cassandra.overnet.com.ar> From: "Andy" Subject: The Real Thing To: opplist9229i@home.overnet.com.ar X-Mailer: Microsoft Outlook Express 4.72.1712.3 X-MimeOLE: Produced By Microsoft MimeOLE V(null).1712.3 Mime-Version: 1.0 Date: Fri, 21 May 1999 23:44:26 -0500 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 BAA11968 OK, we are going to give you the power! You have worked with other companies or heard the sad tales of woe from frustrated networkers. 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You now have the power to achieve your goals! ******************************************************** To be removed from our mailing list, please send an email to mailto:frank345123@yahoo.com?subject=remove ******************************************************** From chemistry-request@server.ccl.net Sat May 22 08:25:39 1999 Received: from eros.campus1.ankara.edu.tr (eros.science.ankara.edu.tr [194.27.27.66]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA15861 for ; Sat, 22 May 1999 08:25:36 -0400 Received: from localhost (kabak@localhost) by eros.campus1.ankara.edu.tr (8.9.3/8.9.3) with SMTP id OAA40006 for ; Sat, 22 May 1999 14:57:59 -0500 Date: Sat, 22 May 1999 14:57:59 -0500 (CDT) From: "Research Ass. Mehmet Kabak" X-Sender: kabak@eros.campus1.ankara.edu.tr To: chemistry@ccl.net Subject: how to import HPGL files to your documents In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL's > > > > I hope importing HPGL files into your document would be profitable for MS users. > > First download the HPGL32.EXE files from the Microsoft ftp site via ftp or > > other methods > > (ftp.microsoft.com/Softlib/MSLFILES/HPGL32.EXE) to your location(s). > > Then double click (or run) the HPGL32.EXE file from your Windows Explorer > > (or from the Start button) and follow the information (accept Microsoft > > Licence agreement). Put your extracted graphic filters files under the > > "Program Files\Common Files\Microsoft Shared\Grphflt\" directory. Then > > from the "Start" button select "Run" and call the "Regedit" program and > > select the "Registery File/Import Registry File" from the menu. > > Go directly in to the files which were you located > > "C:\Program Files\Common Files\Microsoft Shared\Grphflt\". > > Follow the instruction(s) and then exit from the registry editor. > > > > Now the Microsoft programs are ready for the filtering the HPGL graphic files. > > > > Best regards, > > > > Mehmet Kabak > > e-mail : kabak@science.ankara.edu.tr > > > > PS: For any questions please e-mail me > > > > > > > > > > > From chemistry-request@server.ccl.net Sat May 22 23:03:13 1999 Received: from web803.mail.yahoo.com (web803.mail.yahoo.com [128.11.23.63]) by server.ccl.net (8.8.7/8.8.7) with SMTP id XAA23034 for ; Sat, 22 May 1999 23:03:13 -0400 Message-ID: <19990523030057.3734.rocketmail@web803.mail.yahoo.com> Received: from [209.61.76.76] by web803.mail.yahoo.com; Sat, 22 May 1999 20:00:57 PDT Date: Sat, 22 May 1999 20:00:57 -0700 (PDT) From: jackie jackson Subject: single point: run out of cycle To: chemistry@ccl.net Cc: help@gaussian.com MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, gaussian users, When I do a single point calculation from the checkpoint obtained from a previously optimized structure using a larger basis set, the calculation can not go to completion because it "run out of cycle" even when I use SCF(maxcycle=514). In gaussian manual there is no detailed explanation on how to user SP keyword. Is there anybody out there who would give me a hint ? Thank you kindly. yours, Jackie Kinetics,Inc. Lowell, MA USA _____________________________________________________________ Do You Yahoo!? Free instant messaging and more at http://messenger.yahoo.com From chemistry-request@server.ccl.net Sat May 22 23:35:44 1999 Received: from jivdhan.unipune.ernet.in (jivdhan.unipune.ernet.in [196.1.114.31]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA23242 for ; Sat, 22 May 1999 23:35:41 -0400 Received: from chem.unipune.ernet.in (chem.unipune.ernet.in [196.1.114.10]) by jivdhan.unipune.ernet.in (8.9.0/UnipuneMailhubV1.3) with ESMTP id IAA01553 for ; Sun, 23 May 1999 08:57:50 +0530 Received: (from gadre@localhost) by chem.unipune.ernet.in (8.8.7/8.8.7) id JAA23774 for CHEMISTRY@www.ccl.net; Sun, 23 May 1999 09:15:00 +0530 Date: Sun, 23 May 1999 09:15:00 +0530 From: "Prof. Shridhar R. Gadre" Message-Id: <199905230345.JAA23774@chem.unipune.ernet.in> To: CHEMISTRY@server.ccl.net Subject: Dr. Arai's e-maile address Dear Colleagues : Does anybody know the e-mail address of Dr. Arai at the IVIC, Caracas, Venezuela? Thanks...Shridhar Gadre From chemistry-request@server.ccl.net Sun May 23 15:01:09 1999 Received: from web805.mail.yahoo.com (web805.mail.yahoo.com [128.11.23.65]) by server.ccl.net (8.8.7/8.8.7) with SMTP id PAA30587 for ; Sun, 23 May 1999 15:01:04 -0400 Message-ID: <19990523185757.1879.rocketmail@web805.mail.yahoo.com> Received: from [209.61.75.121] by web805.mail.yahoo.com; Sun, 23 May 1999 11:57:57 PDT Date: Sun, 23 May 1999 11:57:57 -0700 (PDT) From: jackie jackson Subject: single point: run out of cycle To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, Gaussian users, I'm trying to calculate the single point energy at the same theory level and a larger basis set from a previously optimized structure (read from checkpoint file). However the calculation is ended with "run out of the maximum cycle" which is specified in the keyword SCF(maxcycle=514). I could not use "restart". Could you give a hint on how to get around this? Thank very much for your help. Jackie, Kinetics, Inc. Lowell, MA USA _____________________________________________________________ Do You Yahoo!? Free instant messaging and more at http://messenger.yahoo.com From chemistry-request@server.ccl.net Mon May 24 10:57:55 1999 Received: from lrz.de (1Cust213.tnt1.rancho-cucamonga.ca.da.uu.net [208.251.225.213]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA07325 for ; Mon, 24 May 1999 10:57:53 -0400 Received: (from eugene.leitl@localhost) by lrz.de (8.8.8/8.8.8) id SAA00404; Sun, 23 May 1999 18:05:52 -0700 From: Eugene Leitl MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Date: Sun, 23 May 1999 18:05:50 -0700 (PDT) To: Volford Andras Cc: chemistry@server.ccl.net Subject: CCL:request 2D sdf database In-Reply-To: References: X-Mailer: VM 6.43 under 20.4 "Emerald" XEmacs Lucid Message-ID: <14152.42227.366371.275166@lrz.de> Volford Andras writes: > Hi, > > Could anybody give me a hint where can I find an sdf database which > contains 2D data and have more than 30'000 molecule in it. > > I now the NCI database but as far as I know it has 3D data. Not quite true. Have you tried: http://dtp.nci.nih.gov/docs/3d_database/structural_information/structural_data.html ? Regards, Eugene Leitl From chemistry-request@server.ccl.net Mon May 24 12:54:53 1999 Received: from chris2.u-strasbg.fr (maerker@chris2.u-strasbg.fr [130.79.34.140]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA08425 for ; Mon, 24 May 1999 12:54:53 -0400 Received: (from maerker@localhost) by chris2.u-strasbg.fr (8.8.8/8.8.8) id SAA07719 for chemistry@ccl.net; Mon, 24 May 1999 18:46:58 +0200 From: Christoph Maerker Message-Id: <199905241646.SAA07719@chris2.u-strasbg.fr> Subject: pcm in gamess uses conv scf To: chemistry@ccl.net (ccl) Date: Mon, 24 May 1999 18:46:58 +0200 (MEST) Organization: Laboratoire de Chimie Biophysique Institut Le Bel Universite Louis Pasteur Postal-Address: 4, rue Blaise Pascal, F- 67000 Strasbourg FRANCE Phone: +33/3-88-41-53-19 Fax: +33/3-88-60-63-83 X-Mailer: ELM [version 2.4ME+ PL37 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 336 Dear Jeffery, as far as I remember, GAMESS (US) does not have dirscf for PCM. At least the version we have does not. For conventional scf the (hard) limit are 255 basis functions, due to the permutation scheme of integral indices. Therefore, the number of 199 bf's you have mentioned fits into the general picture. Cheers, Christoph From chemistry-request@server.ccl.net Tue May 25 10:58:53 1999 Received: from ccshst09.cs.uoguelph.ca (ccshst09.cs.uoguelph.ca [131.104.96.18]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA21548 for ; Tue, 25 May 1999 10:36:24 -0400 Received: from ccshst01 (ccshst01.cs.uoguelph.ca [131.104.96.14]) by ccshst09.cs.uoguelph.ca (8.8.6 (PHNE_17135)/8.8.6) with SMTP id KAA22255; Tue, 25 May 1999 10:30:14 -0400 (EDT) Date: Tue, 25 May 1999 10:30:14 -0400 (EDT) From: WeiQuan Tian X-Sender: wtian@ccshst01 To: chemistry@ccl.net cc: jgoddard@uoguelph.ca, huwata@chem.ucla.edu Subject: Re: CCL:CASMP2(10,10) Problems (fwd) In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The only strength of CASPT2(as I know) in G98 is the energy correction to CASSCF. However, if excited state energy is the interested state, nroot=W shold be specified, or the program will not calculate it. Maybe CASPT2 require more disk space than CASSCF, it might need scratch file more than 2.1GB. So splitting of the RWF is necessary. As in fact, PT2 skips some configuration in my calculation even with very small active space(2,3). The CASSCF and CASPT2 in Gaussian is not so good, the results in different computers are somewhat different (in MO coefficient) and has some wrong ordering for the transition energy(with MolCas for C4H4S) . So some expert recommend MolCas and Gamess for CASPT2 and CASSCF. Wei Quan Tian Chem. & Biochem. Univ. of Guelph > Subject: CCL:CASMP2(10,10) Problems > > > With G98 on the Exeplar, CASSCF(10,10) runs successfully with the > battery of additional keywords posted by Wolfgang Roth last month: > casscf(10,10,nofulldiag) iop(5/6=8) iop(4/46=1,5/39=000001) > iop(5/16=1) > > > > > > > From chemistry-request@server.ccl.net Tue May 25 12:00:49 1999 Received: from giotto.ico.mi.cnr.it (root@giotto.ico.mi.cnr.it [155.253.7.64]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA22645 for ; Tue, 25 May 1999 12:00:46 -0400 Received: from ico.mi.cnr.it (tiepolo.ico.mi.cnr.it [155.253.7.79]) by giotto.ico.mi.cnr.it (8.9.1a/8.9.1) with ESMTP id RAA05322 for ; Tue, 25 May 1999 17:09:21 +0200 Sender: giorgio@ico.mi.cnr.it Message-ID: <374ACC65.9C9FDAF5@ico.mi.cnr.it> Date: Tue, 25 May 1999 18:14:30 +0200 From: giorgio colombo X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX 6.5 IP32) MIME-Version: 1.0 To: "chemistry@ccl.net" Subject: G98 INSTALLATION PROBLEMS Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers I'm trying to install Gausian 98 on a SGI-IRIX 6.5 origin 200 machine. when I type bsd/bldg98 >& bldg98.log &, i get the following message in the bldg98.log file : unset noglob No match No match No match set noglob end unset noglob cd .. rm -f -r temputil fixlib util.a endif if ( 1 ) then make -f bsd/g98.make JUNK1=JUNK exe make: file `bsd/g98.make' line 72: Must be a separator (: or ::) for rules (bu39) make: file `bsd/g98.make' line 72: Syntax error endif Thanks in advance Sincerely Giorgio Colombo