From owner-chemistry@ccl.net Mon Dec 18 00:08:01 2006 From: "Jan Labanowski janl::speakeasy.net" To: CCL Subject: CCL: CCL Downtime -- Disk crashed Message-Id: <-33273-061218000525-21429-yKiin7jDsxV+2vDY7VhgTw-.-server.ccl.net> X-Original-From: "Jan Labanowski" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 18 Dec 2006 05:05:18 +0000 MIME-Version: 1.0 Sent to CCL by: "Jan Labanowski" [janl%speakeasy.net] Dear CCL, The /var partition of CCL crashed today, so I have to rebuild the CCL. I am actually moving it to another computer and also upgrading from Fedora Core 3 to the latest Fedora Core 6. Of course I have to take care about a lot of installations of new packages and their configurations. And it happened just as I was about to wish you all Great Holidays... Now... Please reply to jkl:+:ccl.net if you see something not working or missing, but give me a day to have a chance to check myself... Thank you in advance for your patience. Jan Labanowski CCL Admin jkl:+:ccl.net From owner-chemistry@ccl.net Mon Dec 18 03:38:26 2006 From: "=?ISO-8859-1?Q?=D6d=F6n?= Farkas farkas||chem.elte.hu" To: CCL Subject: CCL:G: Non-GUI programs Message-Id: <-33275-061218014249-17001-em5pTxP4vAx7vF19ejgd+A+/-server.ccl.net> X-Original-From: =?ISO-8859-1?Q?=D6d=F6n?= Farkas Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Mon, 18 Dec 2006 07:15:09 +0100 Mime-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?=D6d=F6n?= Farkas [farkas!^!chem.elte.hu] Among the others, Gaussian is also available for Windows and the academic site-wide license seems to be a good deal. Good luck, Ödön On Sat, 2006-12-16 at 08:33 -0500, T-Tsuru*_*coral t-tsuru*_*coral.dti.ne.jp wrote: > Sent to CCL by: "T-Tsuru+/-coral" [t-tsuru+/-coral.dti.ne.jp] > > Hello, CCLers. > > I'm looking for non-GUI molecular orbital calculation programs. Resent MO > programs have rich GUI functions. This is not better to me. Because of two > reasons as follows: > 1) I want to check the calculation progress precisely with text-style output. > But GUI forbids it. > 2) I would like to develop the original output editor by Flash-movie. > > Does anyone know such "old-style" available free program ? > I don't care that it is EHMO or ab-initio. > And I don't care that it runs on MS-DOS(my PC is Windows). > > > > Thank you. > ---------------------------------------------------- > Telkuni Tsuru t-tsuru^_^coral.dti.ne.jp > Bunshi Gijyutu> > > -- Ödön Farkas Research associate professor Deparment of Organic Chemistry, Institute of Chemistry, Eötvös Loránd University, Budapest Address: 1/A Pázmány Péter sétány, H-1117 Budapest, Hungary Phone: +36-1-372-2570 Cell phone: +36-30-255-3111 Fax: +36-1-372-2620 URL: http://organ.elte.hu/farkas From owner-chemistry@ccl.net Mon Dec 18 07:14:00 2006 From: "Mehmed Zahid Ertem mzertem-$-gmail.com" To: CCL Subject: CCL:G: Microiterations in ONIOM Message-Id: <-33276-061218071228-29771-z8Sie/WigcWSW3H00IX6lw]^[server.ccl.net> X-Original-From: "Mehmed Zahid Ertem" Date: Mon, 18 Dec 2006 07:12:28 -0500 Sent to CCL by: "Mehmed Zahid Ertem" [mzertem*o*gmail.com] Dear CCLers, I'm trying to perform a QM/MM optimization using G03 program package with the following keywords: %nproc=4 %mem=3GB ONIOM(B3LYP/6-31+G**:AMBER=softfirst)=embedcharge opt reactant 0,1 -1,1 ... My system consists of 6340 atoms and the job stops in the following step: onvergence criteria 0.00004500 0.00003000 0.00018000 0.00012000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.04145925 0.00773896 0.04145925 0.00737209 -12.7536681 ---- 2 0 0 F F 6.12D-02 0.04145925 0.00773896 0.04145925 0.00737209 -12.7707083 ---- 3 0 0 F T 3.34D+00 0.02178482 0.00410017 0.01093409 0.00227703 -12.7707649 ---- 4 0 0 F F -1.77D-01 0.02178482 0.00410017 0.03656412 0.00761451 -12.7746755 ---- 5 0 0 F T 1.94D+00 0.03675441 0.00348225 0.01384335 0.00292094 -12.7748642 ---- 6 0 0 F F -3.97D-01 0.03675441 0.00348225 0.02692331 0.00568081 -12.7758865 ---- 7 0 0 F T 2.96D+00 0.01141986 0.00126420 0.01453032 0.00131818 -12.7766576 ---- ..... .... .. 790 0 0 T F 2.99D-01********************** 0.00151683 0.00009641 -112.4386135 ---+ 791 0 0 T F 2.47D-01********************** 0.00045423 0.00002887 -354.1490979 ---+ 792 0 0 T T 1.00D+00********************************************-1473.9408062 ----, I want to learn the reason of this problem and I will be pleased if you can help me to overcome this problem.( I have tried to freeze and free different number atoms) Thank you in advance, Mehmed Zahid ERTEM From owner-chemistry@ccl.net Mon Dec 18 10:22:01 2006 From: "Jan M Labanowski janl===speakeasy.net" To: CCL Subject: CCL: CCL Status Update Message-Id: <-33277-061218101625-29249-qj8hBybcH91rCkkPcsiivA++server.ccl.net> X-Original-From: "Jan M Labanowski" Date: Mon, 18 Dec 2006 10:16:25 -0500 Sent to CCL by: "Jan M Labanowski" [janl-x-speakeasy.net] Dear CCL, I believe that all major things are working now after Sunday disk crask. So please send messages to CCL and give it a try. If you notice stuff that does not yet work, please let me know. This thing is like an antique store-- lots of stuff accumulated since 1991 and some of it is really dusty. Thank you for your patience. Happy Holidays... Jan Labanowski jkl-#-ccl.net From owner-chemistry@ccl.net Mon Dec 18 18:40:01 2006 From: "Young Leh youngleh.**.gmail.com" To: CCL Subject: CCL:G: Solvant model for Toluene Message-Id: <-33279-061218182159-19867-54OHvRb21vupUHAveBdydg**server.ccl.net> X-Original-From: "Young Leh" Date: Mon, 18 Dec 2006 18:21:58 -0500 Sent to CCL by: "Young Leh" [youngleh[-]gmail.com] Dear CCLer, I am new to solvant system and would like to conduct a calculation with Gaussian. Could somebody please recommend some good solvant model for Toluene? It sounds to me PCM < IPCM < COSMO < COSMORS. Is there anything else that works better. Young Leh