From owner-chemistry@ccl.net Tue May 4 00:48:01 2010 From: "Kadir Diri dirikadir]*[gmail.com" To: CCL Subject: CCL: Educational movies with Spanish subtitles Message-Id: <-41788-100504004702-5633-2KYSnAY6tVkvN02Yhy2zYw-x-server.ccl.net> X-Original-From: Kadir Diri Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 03 May 2010 21:46:49 -0700 MIME-Version: 1.0 Sent to CCL by: Kadir Diri [dirikadir]_[gmail.com] Dear Friends and Colleagues, Our two educational films are now available with Spanish subtitles: "Laser":http://www.youtube.com/watch?v=S-RoSS0bNko "Shine a light":http://www.youtube.com/watch?v=n0-rki4TA0s There was also a request to translate the movies to Russian. These will also be available soon. Enjoy and please share! kadir --------------- Kadir Diri, PhD Research Scientist Department of Chemistry and iOpenShell Center SSC #401 University of Southern California Los Angeles, CA 90089-0482 -------------------------- Relativistic correction to Murphy's law: Whether things can go wrong or not, depends on your frame of reference. From owner-chemistry@ccl.net Tue May 4 02:07:00 2010 From: "Rajagopala Reddy Seelam rajagopalaseelam(~)gmail.com" To: CCL Subject: CCL: Sigma and Pi orbitals via NBO Message-Id: <-41789-100504002552-27276-MALuV7h3CRcpMuzwf6Iv7g!A!server.ccl.net> X-Original-From: "Rajagopala Reddy Seelam" Date: Tue, 4 May 2010 00:25:51 -0400 Sent to CCL by: "Rajagopala Reddy Seelam" [rajagopalaseelam*gmail.com] Dear Sergio Emanuel , I have a small doubt.If the P orbitals overlap axially,we will get a sigma bond.Here also the contribution from s orbital is less.Then how can we distinguish sigma and pi from NBO analysis. Thank you , From owner-chemistry@ccl.net Tue May 4 22:59:01 2010 From: "Aleksey Kuznetsov alexkuznetsov2007/a\yandex.ru" To: CCL Subject: CCL:G: Problem with SCRF geometry optimization of Zn-substituted heme structu Message-Id: <-41790-100504184223-9478-n6CUgJbOmCBfxrr94YZDNA*o*server.ccl.net> X-Original-From: "Aleksey Kuznetsov" Date: Tue, 4 May 2010 18:42:21 -0400 Sent to CCL by: "Aleksey Kuznetsov" [alexkuznetsov2007#%#yandex.ru] Dear All, I performed SCRF calculations (geometry optimization) on Zn-substituted heme with a water and histidine molecules coordinated to Zn, and at some point of optimization it stopped giving the following message in the end of the file: "AdVTs1: ISph= 996 is engulfed by JSph= 995 but Ae( 996) is not yet zero! Error termination via Lnk1e in /home/dbchem/mapete/chem/g03-D.02/g03/l301.exe at Tue Apr 27 08:43:23 2010." I use B3LYP/6-31G* approach (Gaussian 03 software), PCM UA0 model, and water as a solvent. Did anybody encounter a similar problem? How could it be solved? Unfortunately, search using Google did not give me any hint. Thanks a lot in advance. Sincerely, Aleksey Kuznetsov.