From copper@neon.chem.utk.edu Fri Mar 4 12:05:23 1994 Received: from neon.chem.utk.edu for copper@neon.chem.utk.edu by www.ccl.net (8.6.4/930601.1506) id LAA15001; Fri, 4 Mar 1994 11:08:28 -0500 From: Received: by neon.chem.utk.edu (4.0/1.34) id AA00620; Fri, 4 Mar 94 08:08:40 PST Date: Fri, 4 Mar 94 08:08:40 PST Message-Id: <9403041608.AA00620@neon.chem.utk.edu> To: CHEMISTRY@ccl.net Subject: C70 and C76 structures I am in search of the structures of C70 and C76 to be used with SYBYL 6.0. If you have these structures and are willing to send me copies, please send them to me at copper@neon.chem.utk.edu. Note: you can upload sybyl.mol2 files to the neon.chem.utk.edu anonymous ftp server. Thanks for the help... Christy Copper From ZSYAMP01@PUIGMAL.CESCA.ES Fri Mar 4 13:06:58 1994 Received: from phem3 for ZSYAMP01@PUIGMAL.CESCA.ES by www.ccl.net (8.6.4/930601.1506) id MAA15968; Fri, 4 Mar 1994 12:31:43 -0500 Received: from PUIGMAL.CESCA.ES (MAILER@EBCESCA1) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #3557) id <01H9KOP437SW9EGV20@phem3.acs.ohio-state.edu>; Fri, 4 Mar 1994 12:31:13 EST Received: from EBCESCA1 (NJE origin ZSYAMP01@EBCESCA1) by PUIGMAL.CESCA.ES (LMail V1.2a/1.8a) with BSMTP id 4397; Fri, 4 Mar 1994 18:12:01 +0000 Date: Fri, 04 Mar 1994 18:08:00 +0100 (CET) From: ZSYAMP01%EBCESCA1.BITNET@phem3.acs.ohio-state.edu Subject: QCPE333 To: CCL Message-id: <01H9KOP4QIXI9EGV20@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT This is just to publicly thank Hideaki Shimizu, John Waite, Don Phillips and Richard Counts for their valuable comments on porting QCPE333 to other platforms. I did it successfully last week. Thanks again. Alicia Martinez Centre de Supercomputacio de Catalunya From IRIKURA@ENH.NIST.GOV Fri Mar 4 13:10:51 1994 Received: from ENH.NIST.GOV for IRIKURA@ENH.NIST.GOV by www.ccl.net (8.6.4/930601.1506) id LAA15165; Fri, 4 Mar 1994 11:15:13 -0500 From: Received: from ENH.NIST.GOV by ENH.NIST.GOV (PMDF V4.2-13 #4653) id <01H9KLJ9549S001CMC@ENH.NIST.GOV>; Fri, 4 Mar 1994 11:13:54 EDT Date: Fri, 04 Mar 1994 11:13:54 -0400 (EDT) Subject: ccsd(t) vs. qcisd(t) To: chemistry@ccl.net Message-id: <01H9KLJ96GHU001CMC@ENH.NIST.GOV> X-PS-Qualifiers: /LEFT_MARGIN=6/SIZE=11 X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: IRIKURA MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Is there any difference in chemical performance between the CCSD(T) and QCISD(T) methods? All I've found are a few papers stating that ccsd is "better" than qcisd, but the criteria used for judgment had little to do with real chemical problems. QCI appears to lack (at least for now) a diagnostic analogous to Lee's T1 for CC. Unfortunately, Gaussian-92 doesn't have T1 implemented. Is there a publicly/commercially available program that will do CCSD(T) calculations and with the following features (in order of decreasing importance)? 1. T1 diagnostic 2. open-shell and closed-shell 3. faster than gaussian92 4. handles effective core potentials 5. direct methods 6. spin-orbit coupling (e.g., using effective potentials) 7. analytic derivatives 8. works on cray, convex, or RS/6000 9. easy to use Please post any answers. Thank you! Karl irikura@enh.nist.gov From YQIN@aardvark.ucs.uoknor.edu Fri Mar 4 14:04:42 1994 Received: from aardvark.ucs.uoknor.edu for YQIN@aardvark.ucs.uoknor.edu by www.ccl.net (8.6.4/930601.1506) id LAA15348; Fri, 4 Mar 1994 11:21:19 -0500 From: Message-Id: <199403041621.LAA15348@www.ccl.net> Date: Fri, 4 Mar 94 10:22 CST Subject: Thank you all To: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" Dear Netters: I posted my help request for installation of g92/DFT in Silicongraphics (IRIS, Indigo) last week, and I have received a lot of very valuable suggestions from network. In my particular case, Professor. Young's suggestion solve my problem, I finally got g92/DFT run in our machine. I would like to summary all the suggestions and post it back to network. I hope this summary can help somebody who may have my similar problem. Thank you all very much for your generous help. yueyi qin *********************************************************************** (1) My experience is that you need to have the 3.10 compiler to get the code to run. You probably have the 3.5.x compiler? ********************************************************************** (2) I installed Gaussian 92/DFT on our MIPS 4000 SGI Indigos a couple of months ago. The following is the note that I made of the installation for myself, or whichever of our people installs the next version. Hope this helps. GAUSSIAN 92 / DFT INSTALLATION When this version (gaussian 92/DFT) was installed on the Indigos, there was one change made to the installations scripts. In the file "g92/bsd/sgi.make", the variable PARSWITCH had no options by default. It was set to PARSWITCH= -mp Note: This change is probably just due to changes in the most recent version of the SGI compiler system as far as what is in what libraries. Similar steps were necessary with Gaussian 92 and COLUMBUS. TEST JOB SUMMARY: The test jobs, which were unable to complete sucessfully were test176 This has a memory fault at the very end, but the sample set that came with the program had the same problem, so I am considering it a known bug that they are working on fixing. test230 i.o. fault in link l1111.exe This looks like we just didn't have enough RAM or scratch space to run the job. test268 memory fault The incore portion of this sequence could not be run because it required more RAM than we have available (64 mb). The job ran correctly when I deleted the incore portion. Jan 1994 *********************************************************************** (3) This procedure may help you. Let's assume that you have g92 tree as /usr/g92. in csh, 1. set g92root=/usr 2. source $g92root/g92/bsd/g92.login # do it before building g92 3. cd /usr/g92 4. bsd/bldg92 >& log & On our Indigo & 4D-GT, there was any problems in building g92. Contact help@gaussian.com for more information. Hope this helps, *************************************************************** (4) We had a similar problem on our old Iris that we traced to the version of the Fortran compiler we were using. We are running IRIX 4.0.1 with f77 3.4.1. The current version of G92 is not compatibile with these--at least as far as we can tell. I realize this is not much help. Hopefully it can help you track down the source of your problem. ***************************************************************** From garlima@uspif.if.usp.br Fri Mar 4 14:05:18 1994 Received: from USPIF.IF.USP.BR for garlima@uspif.if.usp.br by www.ccl.net (8.6.4/930601.1506) id MAA15762; Fri, 4 Mar 1994 12:06:50 -0500 From: Received: by uspif.if.usp.br (MX V3.3 VAX) id 22105; Fri, 04 Mar 1994 14:07:41 GMT-03:00 Date: Fri, 04 Mar 1994 14:07:35 GMT-03:00 To: chemistry@ccl.net Message-ID: <0097AEF0.4B034A80.22105@uspif.if.usp.br> Subject: CAOS program summary Dear Netters Here is the summary of the replies to my question about CAOS program Computer Aided Organic Syntesis.Thanks to everyone who replied.Some of the responses have been edited. For more information about the program,contact the references within each entry. I also would like apologies for the delay in sending you this information. The original query ------------------ Does anyone know where I can find CAOS (Computer Aided Organic Syntesis ) software, commercial or any public domain site. Please send replay to the e-mail below.The summary will be placed in the CCL. garlima@uspif.if.usp.br thank you in advance. Dr. G.A.R.Lima ----------------------------------------------------------------------------- From: MX%"wolf@molout.tutkie.tut.ac.jp" 7-FEB-1994 23:40:03.84 To: GARLIMA CC: Subj: CAOS Software You could contact the lab of Prof. Gasteiger, Univ. Erlangen/Germany. His group develops the WODCA (synthesis planning) and EROS (reaction prediction) progams. They are not available on public domain ftp servers. If you are interested, you'll have to contact the group, for example via Ralf.Fick@EROS.CCC.Uni-Erlangen.DE (R. Fick is the chief maintainer of WODCA). Sincerely W.D Ihlenfeldt From: MX%"evanseck@tammy.harvard.edu" 8-FEB-1994 00:41:28.91 To: GARLIMA CC: Subj: CAOS There are two programs. One from Prof. W. L. Jorgenson (Yale), and the second from Prof. E. J. Corey (Harvard). --Jeff Evanseck From: MX%"ramon@ce.ifisicam.unam.mx" 8-FEB-1994 12:18:43.40 To: GARLIMA CC: Subj: Re: CAOS Dear Lima: I will be interested in learning what the community has to say about CAOS. Looking forward to your summary. Cheers, -- ____________________________________________________________________________ Dr. Ramon Garduno-Juarez Research Professor in Biophysics INSTITUTO DE FISICA | EMAIL: ramon@ifisicam.unam.mx UNIVERSIDAD NAL. AUTONOMA DE MEXICO | rgard@redvax1.dgsca.unam.mx Laboratorio de Cuernavaca | VOICE: (73)175388 Apdo. Postal 139-B | (73)111611 62191 Cuernavaca, Morelos | FAX: (73)111603 MEXICO | (73)173077 __________________________________ EOF _____________________________________ From: MX%"MARTIN@cmda.abbott.com" 8-FEB-1994 17:27:37.46 To: GARLIMA CC: Subj: Re: CCL:CCL:CAOS Computer Aided Organic Syntesis You might be interested in the program of Stephen Hanessian, University of Montreal. His Email:hanessia@ere.umontreal.ca Yvonne Martin Abbott Laboratories From: MX%"weifan@gibbs.oit.unc.edu" 8-FEB-1994 19:54:16.50 To: GARLIMA CC: Subj: Re: CCL:CCL:CAOS Computer Aided Organic Syntesis On Mon, 7 Feb 1994 garlima@uspif.if.usp.br wrote: > Date: Mon, 07 Feb 1994 21:49:23 GMT-03:00 > From:garlima@uspif.if.usp.br > To: chemistry@ccl.net > Subject: CCL:CCL:CAOS Computer Aided Organic Syntesis > > Dear Netters > > Does anyone know where I can find CAOS (Computer Aided Organic Syntesis ) > software, commercial or any public domain site. Please send replay to > the e-mail below.The summary will be placed in the CCL. > > > garlima@uspif.if.usp.br > > > thank you in advance. > > > Dr. G.A.R.Lima > Hi, Dr.Lima, I donot know if there are commercial or any public domain site where you can find CAOS program. But several people might be of help for you. They are major researchers in CAOS. (There may be some others) E.J. Corey @ Harvard University, Dept. Chem., USA W.T. Wipke @ University of California, San Diego or Molecular Design Ltd. I. Ugi @ Technical University of Munich, Dept. Organic Chemistry, Germany J.B. Hendrikson @ Brandeis University, Dept.Chem., Boston, USA W.L. Jorgensen @ Yale University, Dept.Chem., USA S.-F. Lin @ Central Laboratory, Nankai University, Tianjin, P.R.China Hope it is helpful! Weifan Zheng Lab for Molecular Modeling School of Pharmacy University of North Carolina at Chapel Hill North Carolina From PHYSPLMP@MIZZOU1.missouri.edu Fri Mar 4 16:05:20 1994 Received: from MIZZOU1.missouri.edu for PHYSPLMP@MIZZOU1.missouri.edu by www.ccl.net (8.6.4/930601.1506) id PAA18074; Fri, 4 Mar 1994 15:45:16 -0500 From: Message-Id: <199403042045.PAA18074@www.ccl.net> Received: from MIZZOU1 by MIZZOU1.missouri.edu (IBM VM SMTP V2R2) with BSMTP id 7045; Fri, 04 Mar 94 14:45:53 CST Received: by MIZZOU1 (Mailer R2.10 ptf000) id 1474; Fri, 04 Mar 94 14:45:53 CST Date: Fri, 04 Mar 94 14:40:56 CST To: chemistry@ccl.net Subject: addition to distribution list I would like to be added to the list to receive info from the theoretical chemistry bullention board. I would also like to have the announcement of the Midwest Theoretical Conference to be held 19-21 May 1994 at Univ. of Missouri-Columbia, Columbia, MO distributed to the group. Co-organizers are Patricia Plummer and John Adams, Dept of Chemistry, MU. Thank you for your help. Prof. Pat Plummer, Dept of Chem., MU, Columbia, MO 65211 314-882-3053 and FAX 314-882-4195. From rj8w@dayhoff.med.virginia.edu Fri Mar 4 16:59:02 1994 Received: from virginia.edu for rj8w@dayhoff.med.virginia.edu by www.ccl.net (8.6.4/930601.1506) id PAA18145; Fri, 4 Mar 1994 15:58:05 -0500 Received: from dayhoff.med.virginia.edu by uvaarpa.virginia.edu id aa15767; 4 Mar 94 15:58 EST Received: by dayhoff.med.Virginia.EDU (5.67a8/1.34) id AA39884; Fri, 4 Mar 1994 15:58:03 -0500 From: Roman Jerala Message-Id: <199403042058.AA39884@dayhoff.med.Virginia.EDU> Subject: FELIX macros To: chemistry@ccl.net Date: Fri, 4 Mar 94 15:58:03 EST X-Mailer: PENELM [version 2.3.1 PL11] Dear netters, I would like to inquire if anbody has and is willing to share macros for the program FELIX. Personally I would be most interterested in macros that would increase the performance of the database for manipulatind the data (Xpeaks) from the 2 and ND NMR. I have written some of the macros for search of the peaks in the database but I think it is unwise to waste the effort for something that might have been already done. Roman -- Roman Jerala rj8w@virginia.edu Department of Pharmacology University of Virginia, Charlotesville VA