From owner-chemistry@ccl.net Mon Sep 5 10:55:25 2005 From: "CCL" To: CCL Subject: CCL: Post Doc Position Message-Id: <-29066-050905100329-9469-ETc9kVj+VqHwexQEb/3djg!=!server.ccl.net> X-Original-From: Aggelos Avramopoulos Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1640544741-1125925405=:63011" Date: Mon, 5 Sep 2005 14:03:25 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Aggelos Avramopoulos [aggavramop!=!yahoo.gr] --0-1640544741-1125925405=:63011 Content-Type: text/plain; charset=iso-8859-7 Content-Transfer-Encoding: 8bit There is post-doctoral position immediately available. The successful candidate will work at the National Hellenic Research Foundation, Athens, Greece, for six months (and possibly more), on the computation of the (hyper)polarizabilities of fullerenes. For further information please contact: Dr M.G. Papadopoulos, e-mail: mpapad!=!eie.gr. --------------------------------- Χρησιμοποιείτε Yahoo! Βαρεθήκατε τα ενοχλητικά μηνύ ματα (spam); Το Yahoo! Mail διαθέτει την καλύτερη δυνατή προστασία κατά των ενοχλητικών μηνυμάτων http://login.yahoo.com/config/mail?.intl=gr --0-1640544741-1125925405=:63011 Content-Type: text/html; charset=iso-8859-7 Content-Transfer-Encoding: 8bit

There is post-doctoral position immediately available. The successful candidate will work at the National Hellenic Research Foundation, Athens, Greece, for six months (and possibly more), on the computation of the (hyper)polarizabilities of fullerenes. For further information please contact: Dr M.G. Papadopoulos, e-mail: mpapad!=!eie.gr.

Χρησιμοποιείτε Yahoo!
Βαρεθήκατε τα ενοχλητικά μηνύ ματα (spam); Το Yahoo! Mail διαθέτει την καλύτερη δυνατή προστασία κατά των ενοχλητικών μηνυμάτων
http://login.yahoo.com/config/mail?.intl=gr --0-1640544741-1125925405=:63011-- From owner-chemistry@ccl.net Mon Sep 5 14:05:33 2005 From: "CCL" To: CCL Subject: CCL: W:Symmetry "Gaussian" Message-Id: <-29067-050905131548-401-ETc9kVj+VqHwexQEb/3djg^_^server.ccl.net> X-Original-From: James Kirkpatrick Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 05 Sep 2005 17:30:01 +0100 MIME-Version: 1.0 Sent to CCL by: James Kirkpatrick [james.kirkpatrick^_^imperial.ac.uk] hi ali, I am a student too and am happy to give some tips on point group editing. can you use gaussview? It has a convenient point group editor. D3d and C2h are quite different point groups if i am not mistaken, C2h involves a horinzonal reflection plane, whereas D3d, involves a three fold "staggered" symmetry. So I think it is possible that a molecule has both C2h and D3d symmetry. I think that D3d has "more" symmetry than C2h. What I would suggest is to, a) check that your .xyz actually has the symmetry you expect, i.e. the three rotations and the three diehedral rotations. b) use the symm(pg=D3d) keyword This works in g03, I am not sure it will in g98. Hope this is of some use. Good site to visulise point group s is: http://caramel.oc.chemie.tu-darmstadt.de/immel/script/redirect.cgi or make a search for Dr immel's guide to point groups. Hope this is useful! James CCL wrote: >Sent to CCL by: "Ali Salimi" [salimi_ali2002_-_yahoo.com] >Dear CCLers > >I am student. I use G98 for calculations. >I have a problem about symmetry of my strucutre. D3d point group must be for my calculations because I want to obtain normal mode for my compound. >But C2h point group has been done in my caculation. >I want to know, How do I D3d symmetry for my compound. I use XYZ for input file. > >Thanks a lot for your attentions. > >Your sincerely >A. Salimi > >E-mail:salimi_ali2002^_^yahoo.com> > > > > > -- James Kirkpatrick ------------------------------------------- Centre for Electronic Materials and devices Imperial College ------------------------------------------- 020 759 47519 From owner-chemistry@ccl.net Mon Sep 5 14:27:54 2005 From: "CCL" To: CCL Subject: CCL: CBS-4M with RHF-6-31G(d) geom Message-Id: <-29068-050905142350-13714-2NbaQmdzjXHCm+8GjNpz2w:+:server.ccl.net> X-Original-From: Marcin Krol Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Mon, 5 Sep 2005 20:23:44 +0200 (METDST) MIME-Version: 1.0 Sent to CCL by: Marcin Krol [mykrol:+:cyf-kr.edu.pl] Dear All, I would like to calculate accurate energies of quite large (~30 heavy atoms) organic molecules. The method of choice is CBS-4M as it is relatively fast method compared to CBS-QB3. However, in CBS-4M geometry is optimized on HF/3-21G level, which, for my molecules, gives quite distorted structures, far from geoms obtained on HF/6-31+G(d) (I add diffuse functions as some of the molecule are anions). In the article on the CBS-QB3 and CBS-4M (JCP 112,15:6532) the authors wrote that 3-21G geoms are often a problem and this can be "remedied by simply using UHF/6-31G* geometries." How can I choose to run CBS-4M on HF/6-31+G(d) geometries? Any clues how CBS energies are actually calculated from multistep run in Gaussian? Thank you in advance for your answer best regards marcin krol From owner-chemistry@ccl.net Mon Sep 5 17:06:31 2005 From: "CCL" To: CCL Subject: CCL: W:Symmetry "Gaussian" Message-Id: <-29070-050905154927-5224-2NbaQmdzjXHCm+8GjNpz2w=-=server.ccl.net> X-Original-From: "Roma Oakes" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 5 Sep 2005 20:08:06 +0100 MIME-Version: 1.0 Sent to CCL by: "Roma Oakes" [r.e.oakes=-=btconnect.com] Hi - the (pg=) keyword is not functional in G98, have a look at my website for some tips on how to get G98 to find symmetry, Roma Dr Roma E Oakes Visiting Research Fellow School of Chemistry The Queen's University of Belfast Visit my Website at; http://home.btconnect.com/reoakes/ -----Original Message----- > From: owner-chemistry=-=ccl.net [mailto:owner-chemistry=-=ccl.net] Sent: 05 September 2005 17:30 To: Oakes, roma Subject: CCL: W:Symmetry "Gaussian" Sent to CCL by: James Kirkpatrick [james.kirkpatrick^_^imperial.ac.uk] hi ali, I am a student too and am happy to give some tips on point group editing. can you use gaussview? It has a convenient point group editor. D3d and C2h are quite different point groups if i am not mistaken, C2h involves a horinzonal reflection plane, whereas D3d, involves a three fold "staggered" symmetry. So I think it is possible that a molecule has both C2h and D3d symmetry. I think that D3d has "more" symmetry than C2h. What I would suggest is to, a) check that your .xyz actually has the symmetry you expect, i.e. the three rotations and the three diehedral rotations. b) use the symm(pg=D3d) keyword This works in g03, I am not sure it will in g98. Hope this is of some use. Good site to visulise point group s is: http://caramel.oc.chemie.tu-darmstadt.de/immel/script/redirect.cgi or make a search for Dr immel's guide to point groups. Hope this is useful! James CCL wrote: >Sent to CCL by: "Ali Salimi" [salimi_ali2002_-_yahoo.com] >Dear CCLers > >I am student. I use G98 for calculations. >I have a problem about symmetry of my strucutre. D3d point group must be for my calculations because I want to obtain normal mode for my compound. >But C2h point group has been done in my caculation. >I want to know, How do I D3d symmetry for my compound. I use XYZ for input file. > >Thanks a lot for your attentions. > >Your sincerely >A. Salimi > >E-mail:salimi_ali2002=-=yahoo.com> > > > > > -- James Kirkpatrick ------------------------------------------- Centre for Electronic Materials and devices Imperial College ------------------------------------------- 020 759 47519 From owner-chemistry@ccl.net Mon Sep 5 17:06:31 2005 From: "CCL" To: CCL Subject: CCL: RES: CBS-4M with RHF-6-31G(d) geom Message-Id: <-29069-050905161644-6309-2NbaQmdzjXHCm+8GjNpz2w*|*server.ccl.net> X-Original-From: Ian Hovell Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 5 Sep 2005 16:30:09 -0300 MIME-Version: 1.0 Sent to CCL by: Ian Hovell [HOVELL*|*cetem.gov.br] Marcin, Have a look at Chapter 7 "Exploring Chemistry with Electronic Structure Methods", that will at least get you on the right road. Best of luck Ian -----Mensagem original----- De: CCL [mailto:owner-chemistry*|*ccl.net] Enviada em: segunda-feira, 5 de setembro de 2005 15:24 Para: Hovell, Ian Assunto: CCL: CBS-4M with RHF-6-31G(d) geom Sent to CCL by: Marcin Krol [mykrol:+:cyf-kr.edu.pl] Dear All, I would like to calculate accurate energies of quite large (~30 heavy atoms) organic molecules. The method of choice is CBS-4M as it is relatively fast method compared to CBS-QB3. However, in CBS-4M geometry is optimized on HF/3-21G level, which, for my molecules, gives quite distorted structures, far from geoms obtained on HF/6-31+G(d) (I add diffuse functions as some of the molecule are anions). In the article on the CBS-QB3 and CBS-4M (JCP 112,15:6532) the authors wrote that 3-21G geoms are often a problem and this can be "remedied by simply using UHF/6-31G* geometries." How can I choose to run CBS-4M on HF/6-31+G(d) geometries? Any clues how CBS energies are actually calculated from multistep run in Gaussian? Thank you in advance for your answer best regards marcin krol