From owner-chemistry@ccl.net Tue Jul 5 08:09:01 2011 From: "Saman Mandegar mandegar_saman^-^yahoo.com" To: CCL Subject: CCL:G: decimal digits in electric dipoles in G09 Message-Id: <-45023-110705035154-16735-/lelrDBian4OsxED/sa47A,,server.ccl.net> X-Original-From: "Saman Mandegar" Date: Tue, 5 Jul 2011 03:51:51 -0400 Sent to CCL by: "Saman Mandegar" [mandegar_saman_._yahoo.com] Hi CCL users, As far as I know standard Gaussian09 output gives the components of the transition electric dipoles with few decimal digits (4) which can lead to sensible accuracy problems for the derivatives. I tried to use high precision modes (HPmodes) in normal mode analysis. However, the results are the same. I also tried to find the relevant IOP for that to get more digits in output. But I have not be successful yet. Another idea is to modify the related links in the source code and compile Gaussian again in order to make it provide these data with more digits. Is there any body have experience with this issue? Any hint would be appreciated. Thanks®ards, Saman From owner-chemistry@ccl.net Tue Jul 5 08:45:00 2011 From: "Jennifer Clare Brookes ucapjcb|ucl.ac.uk" To: CCL Subject: CCL:G: Gaussian '03 Raman frequencies with CPHF=RdFreq Message-Id: <-45024-110705053208-28608-1gdwnzn4wJcdzL5TdQT5Qg**server.ccl.net> X-Original-From: "Jennifer Clare Brookes" Date: Tue, 5 Jul 2011 05:32:06 -0400 Sent to CCL by: "Jennifer Clare Brookes" [ucapjcb*_*ucl.ac.uk] Dear CCL I would like to run a job in Gaussian '03 to calculate Raman frequencies to read in a given frequency of perturbation with CPHF, using CPHF=RdFreq. I am unsure from the manual: http://www.ehu.es/sgi/ARCHIVOS/g03/g_ur/k_cphf.htm Where exactly in the input you would put the desired frequency to be read (in Hartrees). I ran the job, thinking there would be a default using just CPHF=RdFreq but they fail with the error something like 'desired frequency cannot be read'. I cannot find any examples of this useage online. Please could someone who has done a successful and similar job give me an example of the input file? With thanks in advance, Jenny From owner-chemistry@ccl.net Tue Jul 5 10:59:00 2011 From: "Geoffrey Hutchison geoffh|-|pitt.edu" To: CCL Subject: CCL:G: decimal digits in electric dipoles in G09 Message-Id: <-45025-110705105611-10423-VDZzTojmaUSjWlO/7lle6A{}server.ccl.net> X-Original-From: Geoffrey Hutchison Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=us-ascii Date: Tue, 05 Jul 2011 10:56:02 -0400 MIME-version: 1.0 (Apple Message framework v1084) Sent to CCL by: Geoffrey Hutchison [geoffh##pitt.edu] On Jul 5, 2011, at 3:51 AM, Saman Mandegar mandegar_saman^-^yahoo.com wrote: > transition electric dipoles with few decimal digits (4) which can lead to sensible accuracy problems for the derivatives. I tried to use high precision modes (HPmodes) in normal mode analysis. However, the results are the same. I also tried to find the relevant IOP for that to get more digits in output. Here's a trick we've used in my group for dealing with this in Gaussian. If you use "Prop=Dipole" then you'll get a set of atomic charges which will reflect the dipole moment. Then compute the dipole moment from the atomic positions and charges. Best regards, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geoffh : pitt.edu web: http://hutchison.chem.pitt.edu/ From owner-chemistry@ccl.net Tue Jul 5 15:45:00 2011 From: "Sergio Manzetti sergio.manzetti%a%gmail.com" To: CCL Subject: CCL:G: Distinguishing molecules from one another using QM Message-Id: <-45026-110705152852-12995-U3plCQ6WozGKgc2ShTbHJA|*|server.ccl.net> X-Original-From: "Sergio Manzetti" Date: Tue, 5 Jul 2011 15:28:49 -0400 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti[#]gmail.com] Dear CCl. I am studying a group of molecules and would like to distinguish them based on: polarizability reactivity (band gap) and other aspects. Are there other quantum chemical aspects relevant for distingusshing molecules from others, except for the mentioned, and for geometrical properties? Also, I am interested in estimating the band gaps, and Gabedit gives one value for band gaps, however Gaussian gives three in a matrix between occupied and virtual orbitals. Which of these is most "common" , and can they be converted to energy units? Best wishes From owner-chemistry@ccl.net Tue Jul 5 16:19:00 2011 From: "Saman mandegar mandegar_saman]=[yahoo.com" To: CCL Subject: CCL: G09: vibrationally resolved absorption spectra in G09 Message-Id: <-45027-110705155025-14878-lmTWnpBHX8YoEcsCo37TKQ||server.ccl.net> X-Original-From: "Saman mandegar" Date: Tue, 5 Jul 2011 15:50:23 -0400 Sent to CCL by: "Saman mandegar" [mandegar_saman[#]yahoo.com] Dear All, I am trying to compute the vibrationally resolved absorption and emission spectra of some dyes. I am trying to utilize G09 for this goal. I am wondering to ask some technical and practical issues regarding the current development. I would be very grateful if I can set contact for discussion with someone who is experienced in this field. Best regards, Saman From owner-chemistry@ccl.net Tue Jul 5 19:39:00 2011 From: "Jim Kress ccl_nospam[A]kressworks.com" To: CCL Subject: CCL: G09: vibrationally resolved absorption spectra in G09 Message-Id: <-45028-110705192232-29297-t1JGkMAGbJ/qqnPKUgG3NQ^server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 5 Jul 2011 19:22:06 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam,+,kressworks.com] Try ORCA. It was designed to do what you are trying to accomplish and is probably the best software available to do so. http://www.thch.uni-bonn.de/tc/orca/ Jim > -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com^^^ccl.net [mailto:owner- > chemistry+ccl_nospam==kressworks.com^^^ccl.net] On Behalf Of Saman > mandegar mandegar_saman]=[yahoo.com > Sent: Tuesday, July 05, 2011 3:50 PM > To: Kress, Jim > Subject: CCL: G09: vibrationally resolved absorption spectra in G09 > > > Sent to CCL by: "Saman mandegar" [mandegar_saman[#]yahoo.com] > Dear All, > > I am trying to compute the vibrationally resolved absorption and > emission > spectra of some dyes. I am trying to utilize G09 for this goal. I am > wondering > to ask some technical and practical issues regarding the current > development. I > would be very grateful if I can set contact for discussion with someone > who is > experienced in this field. > Best regards, > Saman> To recover the email address of the author of the message, please > change>