From chemistry-request@server.ccl.net Mon Aug 28 08:03:54 2000 Received: from netra.ksu.edu.sa ([212.138.39.67]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA11710 for ; Mon, 28 Aug 2000 08:03:53 -0400 Received: from sun1.ksu.edu.sa (sun1.ksu.edu.sa [212.138.39.3]) by netra.ksu.edu.sa (8.9.0/8.9.0) with ESMTP id PAA14923 for ; Mon, 28 Aug 2000 15:04:48 -0300 (Etc/GMT) Received: from localhost (azhary@localhost) by sun1.ksu.edu.sa (8.9.0/8.7.3) with SMTP id PAA23930 for ; Mon, 28 Aug 2000 15:02:38 -0300 (GMT) Date: Mon, 28 Aug 2000 15:02:38 -0300 (GMT) From: "Adel Abbas Ali Elazhary Sci. College" X-Sender: azhary@sun1 To: chemistry@ccl.net Subject: CCSd and qcisd in G98W Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters: I want to do some CCSD calculations on a pentium III PC with 64MB memory using the G98W. I found that CCSD and QCISD give the following error after it just reads the data but CCD and QCID do not. Goes anyone know why. Is it a memory problem. Thank you for very much assisstance in advance. Best regards, Adel El-Azhary =========================================================================== Leave Link 101 at Mon Aug 28 14:09:56 2000, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l114.exe) NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH INITIALIZATION PASS ************************************************ ** ERROR IN INITNF. NUMBER OF VARIABLES ( 0) ** ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** ************************************************ Error termination via Lnk1e in C:\G98W\l114.exe. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 From chemistry-request@server.ccl.net Mon Aug 28 10:11:43 2000 Received: from netra.ksu.edu.sa ([212.138.39.67]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA12190 for ; Mon, 28 Aug 2000 10:11:42 -0400 Received: from sun1.ksu.edu.sa (sun1.ksu.edu.sa [212.138.39.3]) by netra.ksu.edu.sa (8.9.0/8.9.0) with ESMTP id RAA17900 for ; Mon, 28 Aug 2000 17:12:37 -0300 (Etc/GMT) Received: from ksu.edu.sa ([10.0.18.82]) by sun1.ksu.edu.sa (8.9.0/8.7.3) with ESMTP id RAA28957 for ; Mon, 28 Aug 2000 17:10:27 -0300 (GMT) Message-ID: <39AA7417.6D1B1CC1@ksu.edu.sa> Date: Mon, 28 Aug 2000 17:15:56 +0300 From: Adel Abbas El-Azhary X-Mailer: Mozilla 4.5 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Re: CCL:CCSd and qcisd in G98W References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Netters: I posted a question few hours ago about CCSD and QCISD error and it looks that the answer that one should have his input in z format. Thank you very much for all the replies. The following is the question I posted. Best regards, Adel El-Azhary > On Mon, 28 Aug 2000, Adel Abbas Ali Elazhary Sci. College wrote: > > > > > Dear Netters: > > > > I want to do some CCSD calculations on a pentium III PC with 64MB memory > > using the G98W. I found that CCSD and QCISD give the following error > > after it just reads the data but CCD and QCID do not. Goes anyone know > > why. Is it a memory problem. Thank you for very much assisstance in > > advance. > > > > Best regards, > > > > Adel El-Azhary > > > > =========================================================================== > > > > Leave Link 101 at Mon Aug 28 14:09:56 2000, MaxMem= 6291456 cpu: 0.0 > > (Enter C:\G98W\l114.exe) > > > > NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- > > NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH > > INITIALIZATION PASS > > > > > > ************************************************ > > ** ERROR IN INITNF. NUMBER OF VARIABLES ( 0) ** > > ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** > > ************************************************ > > > > > > Error termination via Lnk1e in C:\G98W\l114.exe. > > Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. > > File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 > > > > > > -= This is automatically added to each message by mailing script =- > > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > > > > > > > --- > Peeter Burk Jakobi 2, 51014 Tartu, Estonia > Institute of Chemical Physics Phone (372-7) 375-258 > Tartu University Fax (372-7) 375-264 > Estonia E-mail peeter@chem.ut.ee From chemistry-request@server.ccl.net Mon Aug 28 10:26:23 2000 Received: from vytautas.vdu.lt (mail@vytautas.vdu.lt [193.219.38.33]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA12309 for ; Mon, 28 Aug 2000 10:26:18 -0400 Received: from vaidila.vdu.lt ([193.219.38.52] ident=root) by vytautas.vdu.lt with esmtp for chemistry@ccl.net id 13TPr7-0005sk-00; Mon, 28 Aug 2000 16:25:45 +0200 Received: from vaidila.vdu.lt (vejas.vdu.lt [193.219.38.82]) by vaidila.vdu.lt (8.9.3/8.9.3) with ESMTP id QAA25466 for ; Mon, 28 Aug 2000 16:25:44 +0200 (GMT) Message-ID: <39AA4F55.5C27B5D1@vaidila.vdu.lt> Date: Mon, 28 Aug 2000 04:39:01 -0700 From: "art'" X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 CC: Computational Chemistry List Subject: CCL: Can change of 0.02-0.05 Angstrams in bond to change radically system References: Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Hi, CCLers, Can change of 0.02-0.05 Angstrams in bond length to change radically MO system ? I've got a serial of calculations whith growing one bond length in heme system. For some of calculated points the structure of HOMO were very diffrent from the point of view of contribution coefficients of atoms. Is it possible? Any opinion is wellcome. By the way, interesting fatc that in the bond growth length by 0.3 Angstrams, there alternating Single Point calculations, where convergence speed changes by 3-5 times ...( for example .. - 25 -155 -40 -122 -50 -90 - ...). As I mentioned, the step is around 0.02 Angstrams. Is it not strange ?????? A.Ziemys From chemistry-request@server.ccl.net Mon Aug 28 13:02:47 2000 Received: from gatekeeper4.monsanto.com (gatekeeper4.monsanto.com [12.32.92.194]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA13044 for ; Mon, 28 Aug 2000 13:02:47 -0400 Received: by gatekeeper4.monsanto.com; id MAA01062; Mon, 28 Aug 2000 12:02:32 -0500 (CDT) Received: from unknown(137.35.8.51) by gatekeeper4.monsanto.com via smap (V5.5) id xma001060; Mon, 28 Aug 00 12:02:04 -0500 Message-ID: <39AA9ACB.CC7E4CE@acm.org> Date: Mon, 28 Aug 2000 12:00:59 -0500 From: "TJ O'Donnell" Reply-To: tjo@acm.org X-Mailer: Mozilla 4.61 [en] (Win98; U) X-Accept-Language: en MIME-Version: 1.0 To: ccl Subject: raster to vector conversion Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Does anyone know of a freeware program that can convert a raster (gif, jpg, etc.) image of a chemical structure to a molecular structure file (mol, smiles, etc.) ? Thanks, TJ O'Donnell tjo@acm.org