From owner-chemistry@ccl.net Sun Apr 17 03:01:00 2011 From: "G. Gopakumar scschem_+_gmail.com" To: CCL Subject: CCL: treating unrestrict fragment on ADF Message-Id: <-44395-110417025945-28038-6gpIHVizq3OVeiXPdN9D2Q#%#server.ccl.net> X-Original-From: "G. Gopakumar" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 17 Apr 2011 08:59:06 +0200 MIME-Version: 1.0 Sent to CCL by: "G. Gopakumar" [scschem=-=gmail.com] Hi, In ADF the fragment should always be restricted. However, for analysis you can simulate the unrestricted fragments. please refer to ADF user's guide: http://www.scm.com/Doc/Doc2010/ADF/ADFUsersGuide/page87.html hope this helps. Gopakumar On 04/17/2011 04:49 AM, Hyunbok Lee mutebeat^-^gmail.com wrote: > Sent to CCL by: "Hyunbok Lee" [mutebeat[-]gmail.com] > Dear all, > > I'm trying to calculate transfer integrals between the identical molecules which have odd number electrons using ADF program. > However, I faced the error message "ERROR DETECTED: UNRESTRICTED FRAGMENT". > > Can't unrestrict fragment be used on ADF? > If so, how can I solve this problem? > > Thanks in advance.> > From owner-chemistry@ccl.net Sun Apr 17 07:00:00 2011 From: "bonoit bonoit bonoit_10!A!yahoo.fr" To: CCL Subject: CCL: HF method Message-Id: <-44396-110417064741-14774-djHQ9ISeOlAZ8QJvKJTNnQ() server.ccl.net> X-Original-From: "bonoit bonoit" Date: Sun, 17 Apr 2011 06:47:39 -0400 Sent to CCL by: "bonoit bonoit" [bonoit_10__yahoo.fr] Dear CCLers, I'm writing to enquire about the exchange term (Kij) in the Hartree-Fock method. My question is as follow: How c'd the exchange term reduce the energy in HF method? And what c'd be the difference between this term and the coulombian one in the same method HF? Thank you in advance Sincerely, Bonoit From owner-chemistry@ccl.net Sun Apr 17 08:24:00 2011 From: "Sten Nilsson Lill stenil**chalmers.se" To: CCL Subject: CCL:G: Do Calculation without nitrogen lone pair Message-Id: <-44397-110417082135-16849-TgiT94VD3CdeBrarOhPGYw..server.ccl.net> X-Original-From: Sten Nilsson Lill Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="Windows-1252" Date: Sun, 17 Apr 2011 14:21:25 +0200 MIME-Version: 1.0 Sent to CCL by: Sten Nilsson Lill [stenil:chalmers.se] Dear Henry, we did a similar investigation by removing the interaction from the nitrogen lone pair by using the "DEL" option within NBO. You can even re-optimize the structure using this approach and see the effect on the structure. This is the reference to our paper, please also look at ref. 50 therein which gives additional references: Sten O. Nilsson Lill, Guntram Rauhut, Ernst Anders Chemistry - A European Journal, Volume 9, Issue 13, pages 3143–3153, 2003 http://onlinelibrary.wiley.com/doi/10.1002/chem.200304878/abstract One thing that you need to check is if the implemented version of nbo in g03 (i believe it's NBO 3.1) works with the "DEL" option, otherwise you need to update to the more recent NBO 5. Hope this helps, /Sten Ph.D. Sten Nilsson Lill Dep. of Chemistry University of Gothenburg SE-412 96 Gothenburg, Sweden e-mail: stenil---chem.gu.se Phone: +46-31 786 9103 Fax: +46-31-772 3840 ________________________________________ > From: owner-chemistry+stenil==chem.gu.se---ccl.net [owner-chemistry+stenil==chem.gu.se---ccl.net] On Behalf Of Henry Martinez hmartine~~gmail.com [owner-chemistry---ccl.net] Sent: Saturday, April 16, 2011 5:33 PM To: Nilsson Lill, Sten Subject: CCL:G: Do Calculation without nitrogen lone pair Sent to CCL by: "Henry Martinez" [hmartine=gmail.com] Hi everyone, I do have access to Gaussian 03, and I would like to know if there is any way to perform a calculation "telling" the calculation to not "use" the nitrogen lone pair during the optimization. I want to do this in order to compare the ground state of a molecule, with and without the nitrogen Lone pair. Thanks a lot for the help.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Sun Apr 17 16:26:00 2011 From: "Arne Dieckmann adieckma*_*googlemail.com" To: CCL Subject: CCL: HF method Message-Id: <-44398-110417162532-19873-rGpBYstNKShNqp4m6kf/3Q++server.ccl.net> X-Original-From: Arne Dieckmann Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Sun, 17 Apr 2011 22:25:16 +0200 MIME-Version: 1.0 Sent to CCL by: Arne Dieckmann [adieckma|a|googlemail.com] Dear Bonoit, please just have a look at the standard textbooks in the field. A quite comprehensive explanation can be found in Jensen's "Introduction to Computational Chemistry", a more detailed one in "Modern Quantum Chemistry" by Szabo and Ostlund. Arne ----------------------- Dr. Arne Dieckmann Bioorganic Chemistry (Room: NC 2/125) Ruhr-University Bochum Universitätsstraße 150 44780 Bochum, Germany phone: +49 234 3224216 email: adieckma]=[googlemail.com http://www.ruhr-uni-bochum.de/oc1/mitarbeiter/Arne-Dieckmann.html On Sunday, April 17, 2011 at 12:47 PM, bonoit bonoit bonoit_10!A!yahoo.fr wrote: > > Sent to CCL by: "bonoit bonoit" [bonoit_10__yahoo.fr] > Dear CCLers, > I'm writing to enquire about the exchange term (Kij) in the Hartree-Fock method. My question is as follow: > How c'd the exchange term reduce the energy in HF method? > And what c'd be the difference between this term and the coulombian one in the same method HF? > Thank you in advance > Sincerely, > Bonoit>