From owner-chemistry@ccl.net Sun Jun 10 17:25:00 2007 From: "Stefan Motiu talposanul(!)yahoo.com" To: CCL Subject: CCL: Oniom and Si Cluster Message-Id: <-34451-070610135434-17636-gBGlCMWr09d4LIZANAz9uQ|server.ccl.net> X-Original-From: Stefan Motiu Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-2031876159-1181493434=:45317" Date: Sun, 10 Jun 2007 09:37:14 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Stefan Motiu [talposanul_+_yahoo.com] --0-2031876159-1181493434=:45317 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hello, Mr. N. Aldis: Perhaps adding SCF = XQC, to your key words, may insure convergence. Alternatively, increasing the number of cycles to 512 or more may also work. Stefan --------------------------------- Sucker-punch spam with award-winning protection. Try the free Yahoo! Mail Beta. --0-2031876159-1181493434=:45317 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Hello, Mr. N. Aldis:
Perhaps adding SCF = XQC, to your key words, may insure convergence. Alternatively, increasing the number of cycles to 512 or more may also work.
Stefan
 

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Try the free Yahoo! Mail Beta. --0-2031876159-1181493434=:45317-- From owner-chemistry@ccl.net Sun Jun 10 18:00:01 2007 From: "Guermoune Abdeladim lguermoune(_)hotmail.com" To: CCL Subject: CCL:G: AIM information Message-Id: <-34452-070610173029-9298-HOv3Yg/jXLa7hfxjH5TCJQ|,|server.ccl.net> X-Original-From: "Guermoune Abdeladim" Date: Sun, 10 Jun 2007 17:30:25 -0400 Sent to CCL by: "Guermoune Abdeladim" [lguermoune*_*hotmail.com] Hello, A few days I asked by the way for help on this forum about method AIM. I thank all those that gave me some ideas. Unfortunately the problem is not solved even though I increased the basis set or if I add 6d 10F for metal, I always have the density that is not coherent with the value of laplacian for the Bond critical points (I treat the file wfn starting from Gaussian03 by program AIM). I recall that the part of my system to study is composed by iron as metallic center with two borons and two hydrogens, all forming a cycle. I All suggestions or remark would be well the come Best regard. From owner-chemistry@ccl.net Sun Jun 10 20:19:01 2007 From: "Venkataramanan Natarajan Sathiyamoorthy venkataramananns/a\gmail.com" To: CCL Subject: CCL: Bonding energy and Binding energy Message-Id: <-34453-070610201722-9266-DvEGgJYaFwvd93ROUU44Vw---server.ccl.net> X-Original-From: "Venkataramanan Natarajan Sathiyamoorthy" Date: Sun, 10 Jun 2007 20:17:18 -0400 Sent to CCL by: "Venkataramanan Natarajan Sathiyamoorthy" [venkataramananns[#]gmail.com] Dear CCl Users, How to calculate boning energy and binding energy for a homometallic cluster? What is the difference between them? Can some one explain me in detail. With thanks From owner-chemistry@ccl.net Sun Jun 10 21:06:01 2007 From: "Sergio Emanuel Galembeck segalemb*usp.br" To: CCL Subject: CCL:G: AIM information Message-Id: <-34454-070610210213-32025-rl53W/IfJH0c7jMcFnyjkg###server.ccl.net> X-Original-From: Sergio Emanuel Galembeck Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Sun, 10 Jun 2007 22:01:45 -0300 MIME-Version: 1.0 Sent to CCL by: Sergio Emanuel Galembeck [segalemb ~ usp.br] Dear Guermoune, Two or three times I tried to do AIM calculations for metal complexes, without success, by using AIM2000 or Morphy, but I former student obtained good results with AIMPAC package. Best regards, Sergio Galembeck Citando "Guermoune Abdeladim lguermoune(_)hotmail.com" : > > Sent to CCL by: "Guermoune Abdeladim" [lguermoune*_*hotmail.com] > Hello, > A few days I asked by the way for help on this forum about method > AIM. I thank all those that gave me some ideas. Unfortunately the > problem is not solved even though I increased the basis set or if I > add 6d 10F for metal, I always have the density that is not coherent > with the value of laplacian for the Bond critical points (I treat > the file wfn starting from Gaussian03 by program AIM). > I recall that the part of my system to study is composed by iron as > metallic center with two borons and two hydrogens, all forming a > cycle. > I > All suggestions or remark would be well the come > Best regard.> > > >