From owner-chemistry@ccl.net Sun Jan 31 07:36:00 2010 From: "Arvydas Tamulis tamulis(!)itpa.lt" To: CCL Subject: CCL: Two quantum and experimental nanobiotechnology seminars Message-Id: <-41145-100131072126-14917-ibKYqJuzNb2h97BwLoQa4g[-]server.ccl.net> X-Original-From: Arvydas Tamulis Content-Type: TEXT/PLAIN; format=flowed; charset=US-ASCII Date: Sun, 31 Jan 2010 13:41:59 +0200 (EET) MIME-Version: 1.0 Sent to CCL by: Arvydas Tamulis [tamulis**itpa.lt] Dear Colleagues, You are welcome to two quantum and experimental nanobiotechnology seminars concerning practical aspects of synthesis of elements of nanobiorobots and molecular quantum computers in Lithuania (see information below). With best regards, Arvydas Tamulis http://www.itpa.lt/~tamulis/ [9] Arvydas Tamulis, Quantum Mechanical Interactions Between Molecules was the Origin of Emergence of Protolife and Genetic Material, lecture in the Seminar of Intracellular Signalization at the Institute of Cardiology, Kaunas University of Medicine, Sukileliu Ave.17, Kaunas, Lithuania, February 05, 2010, 11 hours. See: http://www.kmu.lt/cellculture/rengin_1.htm [www.kmu.lt] [8] Prof. Arunas Ramanavicius and Dr. Arvydas Tamulis, Joint experimental and theoretical meeting Synthesis and Quantum Level Investigations of Elements of Nanobiorobots and Molecular Quantum Computers, Vilnius University, Faculty of Chemistry, at centre NANOTECHNAS, Naugarduko str. 24, February 02, 2010, 12 hours. From owner-chemistry@ccl.net Sun Jan 31 12:41:00 2010 From: "Michael Kulis Michael.J.Kulis[-]grc.nasa.gov" To: CCL Subject: CCL: Using Gamess with a non-standard basis set Message-Id: <-41146-100131122247-30792-6l8OPyqulokhrBtE7fwGfg^_^server.ccl.net> X-Original-From: "Michael Kulis" Date: Sun, 31 Jan 2010 12:22:42 -0500 Sent to CCL by: "Michael Kulis" [Michael.J.Kulis*o*grc.nasa.gov] I'm going to try to use Gamess for the first time. I would like to perform a geometry optimization on metal carbonyls (as a start) I would like to use DFT BLYP LanL2DZ. I understand that I need to put in $DFTTYP=BLYP $END. But how do I handle the non-standard basis set (second line after $DATA? or is this line used as a title). Its not obvious to me from the tutorials from Gamess as they don't appear to have an example of non-standard basis set. Does anyone have a sample Gamess input file? From owner-chemistry@ccl.net Sun Jan 31 14:14:01 2010 From: "Babak Khalili khalili.babak[-]gmail.com" To: CCL Subject: CCL: 1st International Conference on Computation for Science and Technology (ICCST-I) Message-Id: <-41147-100131125329-21920-M4AHrSdxgMvcRhYtj2BaMw:-:server.ccl.net> X-Original-From: Babak Khalili Content-Type: text/plain; charset=UTF-8 Date: Sun, 31 Jan 2010 21:23:14 +0330 MIME-Version: 1.0 Sent to CCL by: Babak Khalili [khalili.babak(a)gmail.com] Dear Colleagues, You are welcome to 1st International Conference on Computation for Science and Technology (ICCST-I) which is an international conference dedicated to promoting advances in Computational Methods for Science and Engineering, specially in chemistry fields. Building on the previous successful meetings, this Conference program aims to further foster and stimulate international scientific exchange and collaboration. For more information please visit the congress website http://www.iccst2010.fa.itb.ac.id/ or contact to "khalili.babak]~[gmail.com" or Dr. Vannajan Sanghiran Lee at "vannajan]~[gmail.com" Sincerely, Babak Khalili Hadad, PhD -- http://www.iccst2010.fa.itb.ac.id/ From owner-chemistry@ccl.net Sun Jan 31 16:56:00 2010 From: "Prasenjit SEAL prasenjit.seal,crm2.uhp-nancy.fr" To: CCL Subject: CCL: Eigenvalues and function of a matrix Message-Id: <-41148-100131161916-22481-9/BO6zVaZTSJV6IXPsFC1g(0)server.ccl.net> X-Original-From: Prasenjit SEAL Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 31 Jan 2010 22:19:03 +0100 MIME-Version: 1.0 Sent to CCL by: Prasenjit SEAL [prasenjit.seal%a%crm2.uhp-nancy.fr] Dear CCL users Can anyone provide me with a fortran 90 code to generate the eigenvalues and function of an N x N order matrix? Thanks in advance, Cheers, Prasenjit From owner-chemistry@ccl.net Sun Jan 31 21:42:00 2010 From: "Gustavo Mercier gamercier%a%yahoo.com" To: CCL Subject: CCL: Using Gamess with a non-standard basis set Message-Id: <-41149-100131163507-23596-KDoO7DoMXoegMyrFiTjnBw]![server.ccl.net> X-Original-From: Gustavo Mercier Content-Type: text/plain; charset=us-ascii Date: Sun, 31 Jan 2010 13:34:56 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Gustavo Mercier [gamercier===yahoo.com] Hi! The LANL2DZ basis set and pseudopotentials are already built-in in the current version of GAMESS (and probably in much earlier versions too). However, they refer to this basis set/ecp as the Hay and Wadt (the authors of the paper that worked out of Los Alamos National Lab... hence LANL and '2DZ' to mean split valence) basis set and ecp in the documentation. You can confirm this by looking at the references for the basis set. To use the LANL2DZ in GAMESS-US: in $CONTRL namelist enter PP=HW in $BASIS namelisst enter GBASIS=HW As per the GAMESS-US documentation you get the default basis set that is a split valence. To add diffuse and polarization functions you would have to add: in $BASIS namelist enter NDFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE. This will add a fairly generic polarization function ('d') and diffuse functions to heavy atoms and H. The best thing is to do a runtype=CHECK under $CONTRL and confirm that the basis set is what you want. If you take the route stated above, you do not have to specify a basis set under $DATA, and simply enter your atoms one after another under $DATA. Hope this helps! -- Gustavo A. Mercier, Jr., MD, PhD gamercier-.-yahoo.com Gustavo.Mercier-.-bmc.org gumercie-.-bu.edu 617-414-6440