From owner-chemistry@ccl.net Fri Dec 28 05:56:01 2007 From: "Arvydas Tamulis tamulis-x-mserv.itpa.lt" To: CCL Subject: CCL:G: Keyword for "Condensed to atoms (all electrons)" Message-Id: <-35940-071228052210-16681-RVGVyFn5D4+sXq3EK8tCog::server.ccl.net> X-Original-From: Arvydas Tamulis Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Fri, 28 Dec 2007 12:21:43 +0200 (EET) MIME-Version: 1.0 Sent to CCL by: Arvydas Tamulis [tamulis||mserv.itpa.lt] Dear Colleagues, I am usually using keywords Iop(6/3=12) POP=FULL in G03 for printing the matrix: "Condensed to atoms (all electrons)" while now I do not find this matrix printed. Would you please to advise me which keyword I have to use for printing matrix "Condensed to atoms (all electrons)" My effort was: input: #P UB3LYP 6-311G Iop(6/3=12) POP=FULL fragment of output: 406 56 H 1S 0.28422 407 2S 0.43731 408 3S 0.11379 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.160845 2 C -0.089782 Cheers, Arvydas From owner-chemistry@ccl.net Fri Dec 28 10:20:01 2007 From: "Roman D. Gorbunov rgorbuno++aecom.yu.edu" To: CCL Subject: CCL:G: Selected Overtone Frequency Calculations in Gaussian Message-Id: <-35941-071228101820-30309-h65nYlogQQrtNsJG9qauQg^server.ccl.net> X-Original-From: "Roman D. Gorbunov" Date: Fri, 28 Dec 2007 10:18:16 -0500 Sent to CCL by: "Roman D. Gorbunov" [rgorbuno(-)aecom.yu.edu] Hi, first of all I would like to say thank you to Jens Spanget-Larsen and Jianping Wang for the help with my previous question about the overtone calculations. You were right, my calculations took incredible amount of cpu time. It is why I though they cannot be finished with the "Normal termination". In fact, however, I got the "Normal termination". The calculations took about 5 days of cpu time. While the same calculations, made without the "Anharmonic" keyword, needs about one hour to be finished! In this respect I have another question. Is that possible to force Gaussian to calculate only selected overtones and save in this way the cpu time? Thank you and happy new year! Roman From owner-chemistry@ccl.net Fri Dec 28 11:03:01 2007 From: "Arvydas Tamulis tamulis-x-mserv.itpa.lt" To: CCL Subject: CCL:G: Keyword for "Condensed to atoms (all electrons)" Message-Id: <-35942-071228013441-5970-YEkwq8kAyWsiojjstlR87A[-]server.ccl.net> X-Original-From: Arvydas Tamulis Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Fri, 28 Dec 2007 07:54:22 +0200 (EET) MIME-Version: 1.0 Sent to CCL by: Arvydas Tamulis [tamulis-*-mserv.itpa.lt] Dear Colleagues, I usuly am using keyword Iop(6/3=12) in G03 for printing the matrix: "Condensed to atoms (all electrons)" while yesterday I did not found printed this matrix. Would you please to advise me which keyword I have to use for priting matrix "Condensed to atoms (all electrons)" My efforts were: input: #P UB3LYP 6-311G Iop(6/3=12) fragment of output: Beta virt. eigenvalues -- 50.00787 50.12237 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.171799 Cheers, Arvydas From owner-chemistry@ccl.net Fri Dec 28 22:01:00 2007 From: "=?utf-8?B?R3Vhbm5hIExp?= gnli[A]dicp.ac.cn" To: CCL Subject: CCL: =?utf-8?B?UmU6IENDTDpHOiBob3cgdG8gdXNpbmcgZ2F1c3NpYW4wMyBDT1NNTyBzb2x2ZW50IG1vZGVsIGJlc3Q/?= Message-Id: <-35943-071228215251-22539-tzmiQz3po5d9PzdVtv4k6w]|[server.ccl.net> X-Original-From: "=?utf-8?B?R3Vhbm5hIExp?=" Content-Transfer-Encoding: base64 Content-Type: text/plain; charset="utf-8" Date: Sat, 29 Dec 2007 10:53:40 +0800 Mime-Version: 1.0 Sent to CCL by: "=?utf-8?B?R3Vhbm5hIExp?=" [gnli|-|dicp.ac.cn] RGVhciBDQ0xlciwNCiAgVGhhbmsgeW91IHZlcnkgbXVjaCBmb3IgeW91ciBhZHZpY2UuIEkgYWRk 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MjAwIC0gUmVsZWFzZSBEYXRlOiAyMDA3LTEyLTI3IDEzOjM0DQoNCg== From owner-chemistry@ccl.net Fri Dec 28 22:37:00 2007 From: "Guanna Li gnli|*|dicp.ac.cn" To: CCL Subject: CCL: how to using gaussian03 COSMO solvent model best? Message-Id: <-35944-071228223207-6366-KUvnffpA4+78ZdwjpQR9TQ+/-server.ccl.net> X-Original-From: "Guanna Li" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="gb2312" Date: Sat, 29 Dec 2007 11:33:04 +0800 Mime-Version: 1.0 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(!)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(!)dicp.ac.cn