From owner-chemistry@ccl.net Sat Dec 29 08:53:00 2007 From: "Arvydas Tamulis tamulis{}mserv.itpa.lt" To: CCL Subject: CCL:G: How to print matrix "Condensed to atoms (all electrons)" ? Message-Id: <-35945-071229084650-9826-9Sgg2X4IGwvJqWm9f7XmDA]|[server.ccl.net> X-Original-From: Arvydas Tamulis Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Sat, 29 Dec 2007 15:46:34 +0200 (EET) MIME-Version: 1.0 Sent to CCL by: Arvydas Tamulis [tamulis_+_mserv.itpa.lt] Dear Colleagues, I have done in G03: #P B3LYP 6-311G Iop(6/3=12) IOp(6/12=1) SCFCYC=200 DIIS but it dos not print matrix "Condensed to atoms (all electrons)": Alpha virt. eigenvalues -- 49.88244 49.89096 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.160845 How to force G03 print matrix "Condensed to atoms (all electrons)" ? My molecule contains 56 atoms. With best regards, Arvydas On Fri, 28 Dec 2007 help-*-gaussian.com wrote: > > Dr. Tamulis, > > To reduce clutter in the output the default is to print this only > if there are fewer than 50 atoms. Add IOp(6/12=1) to force this printout. > > -- > Douglas J. Fox > Technical Support > Gaussian, Inc. > help-*-gaussian.com From owner-chemistry@ccl.net Sat Dec 29 17:25:01 2007 From: "=?ISO-8859-1?Q?=D6d=F6n?= Farkas farkas^_^chem.elte.hu" To: CCL Subject: CCL:G: how to using gaussian03 COSMO solvent model best? Message-Id: <-35946-071229171203-19493-VNC8NBRcYCNG1/5h8oTS9w%%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: Sat, 29 Dec 2007 23:10:49 +0100 Mime-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?=D6d=F6n?= Farkas [farkas_+_chem.elte.hu] Hi Guanna, Increasing the ALPHA value will somewhat reduce the effect of the solvent model, results in smoother potential energy surface making the convergence easier. You have to use "SCRF=Read" to read extra input and add at the end of your input file: alpha=2.0 There should be one empty line before and after this line. Also, read the whole manual at http://www.gaussian.com/g_ur/k_scrf.htm Best wishes, Ödön On Sat, 2007-12-29 at 11:33 +0800, Guanna Li gnli|*|dicp.ac.cn wrote: > Sent to CCL by: "Guanna Li" [gnli##dicp.ac.cn] > Dear CCLer, > Thank you very much for your advice. I added the GDIIS keyword to OPT option, but it still failed to convergence. :( > I want to ask for help, how to change the "ALPHA" scaling factor for the definition of the cavity? I mean, is there any criterion or empirical data for special solvent system? > Thank you in advance! > > ------------------ > Guanna Li > 2007-12-29 > Best wishes > Tel: +86-411-8437 9302 > Email: gnli%x%dicp.ac.cn > > -------------- > 2007-12-29 > Best wishes > > Guanna Li > > State Key Laboratory of Catalysis > Dalian Institute of Chemical Physics > Chinese Academy of Sciences > > 457 Zhongshan Road, Dalian 116023, China > > Tel: +86-411-8437 9302 > Email: gnli%x%dicp.ac.cn> > -- Ödön Farkas Associate professor Deparment of Organic Chemistry and Laboratory of Chemical Informatics, 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