From owner-chemistry@ccl.net Mon Jan 29 01:10:00 2007 From: "Ben Vastine vastinator|gmail.com" To: CCL Subject: CCL:G: organomettalic Message-Id: <-33468-070128183520-18377-XhWfgZGmbWKvyOrJiHYGhw[*]server.ccl.net> X-Original-From: "Ben Vastine" Content-Type: multipart/alternative; boundary="----=_Part_20487_1510851.1170023484403" Date: Sun, 28 Jan 2007 16:31:24 -0600 MIME-Version: 1.0 Sent to CCL by: "Ben Vastine" [vastinator---gmail.com] ------=_Part_20487_1510851.1170023484403 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Neeraj: You may want to consider running an ONIOM calculation that mixes a high level of theory (DFT, HF, MP2, etc) with a lower level of theory (ie UFF). This will be more compatible with your hardware capabilities. Included is the link to the ONIOM section on the Gaussian web manual. Ben http://www.gaussian.com/g_ur/k_oniom.htm On 1/28/07, Neeraj Misra misraneeraj ~ gmail.com wrote: > > > Sent to CCL by: "Neeraj Misra" [misraneeraj]-[gmail.com] > Dear CCL'ers > I would be thankful if any one of you could tell me is it > possible to carry out frequency calculations on an Organoantimony molecule > having 53 atoms excluding hydrogen atoms.I am using Gaussian 03W and have > limited computational power.If I include hydrogen atoms also, then it > becomes 90 atom molecule which would not be feasible by gaussian 03 W, so > what do you suggest should i go for semi empirical calculations instead of > ab initio(HF,DFT). > Another thing which I want to know that How can one calculate > the rms deviation of the computed frequencies as compared with experimental > values in a Gaussian 03W calculation. > Any help shall be acknowledged. > neeraj> > > > ------=_Part_20487_1510851.1170023484403 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Neeraj:

You may want to consider running an ONIOM calculation that mixes a high level of theory (DFT, HF, MP2, etc) with a lower level of theory (ie UFF).  This will be more compatible with your hardware capabilities.  Included is the link to the ONIOM section on the Gaussian web manual.

Ben

http://www.gaussian.com/g_ur/k_oniom.htm

On 1/28/07, Neeraj Misra misraneeraj ~ gmail.com <owner-chemistry],[ccl.net> wrote:

Sent to CCL by: "Neeraj  Misra" [misraneeraj]-[gmail.com]
Dear CCL'ers
              I would be thankful if any one of you could tell me is it possible to carry out frequency calculations on an Organoantimony molecule having 53 atoms excluding hydrogen atoms.I am using Gaussian 03W and have limited computational power.If I include hydrogen atoms also, then it becomes 90 atom molecule which would not be feasible by gaussian 03 W, so what do you suggest should i go for semi empirical calculations instead of ab initio(HF,DFT).
          Another thing which I want to know that How can one calculate the rms deviation of the computed frequencies as compared with experimental values in a Gaussian 03W calculation.
             Any help shall be acknowledged.
                                                        neeraj



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------=_Part_20487_1510851.1170023484403-- From owner-chemistry@ccl.net Mon Jan 29 08:43:01 2007 From: "Thomas Fleurentdidier fleurent*_*quantix.u-strasbg.fr" To: CCL Subject: CCL: problem of solvent Message-Id: <-33469-070129083445-2802-vE5vVC/jTzyqaj0QwLJVZQ/./server.ccl.net> X-Original-From: Thomas Fleurentdidier Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Mon, 29 Jan 2007 14:05:27 +0100 MIME-Version: 1.0 Sent to CCL by: Thomas Fleurentdidier [fleurent!^!quantix.u-strasbg.fr] Hi, I want to do some calculations including solvent efffects with the PCM method. But I wanted to use DMF as solvent, and I haven't see any keyword to modelize this solvent. I saw that it was possible to modify the A0 and Dielectric value for the dipole method, but nothing about PCM. Is it possible to modify some datas to modelize the DMF? If yes, how? Does this method can modelize DMF? Thank you Fleurentdidier Thomas