From owner-chemistry@ccl.net Fri May 28 03:25:01 2010 From: "Gkourmpis, Thomas Thomas.Gkourmpis|,|borealisgroup.com" To: CCL Subject: CCL:G: Reaction Rate Software Message-Id: <-42010-100528032256-19790-tjsqHzyWAGpyuzcLcfEkSw!^!server.ccl.net> X-Original-From: "Gkourmpis, Thomas" Content-Language: en-US Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Date: Fri, 28 May 2010 09:22:40 +0200 MIME-Version: 1.0 Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis- -borealisgroup.com] Thanks a lot for all your replies and suggestions=2E I will have a look at = the programs you recommended and proceed accordingly=2E=0D=0A=0D=0AAgain th= anks a lot for all your help=2E It's most appreciated=0D=0A=0D=0AThomas Gko= urmpis=0D=0A=0D=0A-----Original Message-----=0D=0AFrom: owner-chemistry+tho= mas=2Egkourmpis=3D=3Dborealisgroup=2Ecom*_*ccl=2Enet [mailto:owner-chemistry+= thomas=2Egkourmpis=3D=3Dborealisgroup=2Ecom*_*ccl=2Enet] On Behalf Of Alavi, = Saman Saman=2EAlavi() nrc-cnrc=2Egc=2Eca=0D=0ASent: Wednesday, May 26, 2010= 3:21 PM=0D=0ATo: Gkourmpis, Thomas=0D=0ASubject: CCL:G: Reaction Rate Soft= ware=0D=0A=0D=0A=0D=0ASent to CCL by: "Alavi, Saman" [Saman=2EAlavi]-[nrc-c= nrc=2Egc=2Eca]=0D=0A=0D=0AHi Thomas,=0D=0A=0D=0AYou may want to try POLYRAT= E that was developed in the University of Minnesota=2E=0D=0Ahttp://comp=2Ec= hem=2Eumn=2Eedu/polyrate/=0D=0A=0D=0AYou may need to set certain options in= Gaussian runs in order for all the necessary data to be provided for POLYR= ATE=2E=0D=0A=0D=0ASaman=0D=0A=0D=0A________________________________________= =0D=0A> From: owner-chemistry+saman=2Ealavi=3D=3Dnrc=2Eca]-[ccl=2Enet [owne= r-chemistry+saman=2Ealavi=3D=3Dnrc=2Eca]-[ccl=2Enet] On Behalf Of Thomas Gk= ourmpis thomas=2Egkourmpis,+,borealisgroup=2Ecom [owner-chemistry]-[ccl=2En= et]=0D=0ASent: May 26, 2010 8:37 AM=0D=0ATo: Alavi, Saman=0D=0ASubject: CCL= :G: Reaction Rate Software=0D=0A=0D=0ASent to CCL by: "Thomas Gkourmpis" [= thomas=2Egkourmpis:-:borealisgroup=2Ecom]=0D=0AHello=0D=0A=0D=0ACan anybody= suggest a user freindly program that can caclulate reaction rates from fil= es (products, reactants and TS)that have been obtained from Gaussian?=0D=0A= =0D=0Athanks a lot in advance=0D=0A=0D=0AThomas Gkourmpis=0D=0A=0D=0A=0D=0A= =0D=0A-=3D This is automatically added to each message by the mailing scrip= t =3D-http://www=2Eccl=2Enet/cgi-bin/ccl/send_ccl_messagehttp://www=2Eccl= =2Enet/chemistry/sub_unsub=2Eshtmlhttp://www=2Eccl=2Enet/spammers=2Etxt=0D= =0A=0D=0A=0D=0A-=3Dis is automatically added to each message by the mailing= script =3D=0D=0ATo recover the email address of the author of the message,= please change=0D=0Athe strange characters on the top line to the *_* sign=2E= You can also=0D=0Alook up the X-Original-From: line in the mail header=2E= =0D=0A=0D=0AE-mail to subscribers: CHEMISTRY*_*ccl=2Enet or use:=0D=0A h= ttp://www=2Eccl=2Enet/cgi-bin/ccl/send_ccl_message=0D=0A=0D=0AE-mail to adm= inistrators: CHEMISTRY-REQUEST*_*ccl=2Enet or use=0D=0A http://www=2Eccl= =2Enet/cgi-bin/ccl/send_ccl_message=0D=0A=0D=0A=0D= =0A http://www=2Eccl=2Enet/chemistry/sub_unsub=2Eshtml=0D=0A=0D=0ABefo= re posting, check wait time at: http://www=2Eccl=2Enet=0D=0A=0D=0AJob: http= ://www=2Eccl=2Enet/jobs =0D=0AConferences: http://server=2Eccl=2Enet/chemis= try/announcements/conferences/=0D=0A=0D=0ASearch Messages: http://www=2Eccl= =2Enet/chemistry/searchccl/index=2Eshtml=0D=0A=0D=0AIf your mail bounces fr= om CCL with 5=2E7=2E1 error, check:=0D=0A http://www=2Eccl=2Enet/spamm= ers=2Etxt=0D=0A=0D=0ARTFI: http://www=2Eccl=2Enet/chemistry/aboutccl/instru= ctions/=0D=0A=0D=0A=0D=0A From owner-chemistry@ccl.net Fri May 28 05:04:00 2010 From: "Phil Hasnip pjh503{}york.ac.uk" To: CCL Subject: CCL: a question about density distribution Message-Id: <-42011-100528042233-7839-+OoiMN6fSgbzGqkl1RuueA]~[server.ccl.net> X-Original-From: Phil Hasnip Content-Type: text/plain; format=flowed; charset=ISO-8859-1 Date: 28 May 2010 09:21:43 +0100 Mime-Version: 1.0 Sent to CCL by: Phil Hasnip [pjh503{}york.ac.uk] Dear Majiabi, > Can anyone tell me the difference between "electron density > distribution" and "spin density distribution"? "Electron density" is literally that, how many electrons there are per unit volume. It's basically charge density, though you have to be careful about the sign since different programs use different conventions. "Spin density" is the density of spin-up electrons minus the density of spin-down electrons. If all the electrons in a region are spin-up, then the spin density is the same as the charge density; if all the electrons are spin-down then the spin density is minus the charge density. If the system is not spin-polarised then the spin density will be zero everywhere. Yours, Phil Hasnip ------------------------------------------------------- Dr Phil Hasnip Email: pjh503|york.ac.uk Dept of Physics University of York Tel: +44 (0)1904 434624 York YO10 5DD From owner-chemistry@ccl.net Fri May 28 07:27:00 2010 From: "William Flak williamflak---yahoo.com" To: CCL Subject: CCL: Crystal Structure vs optimized structure Message-Id: <-42012-100528072528-17026-0RTv1Dgtf/qJeL5CIAe0hA- -server.ccl.net> X-Original-From: "William Flak" Date: Fri, 28 May 2010 07:25:27 -0400 Sent to CCL by: "William Flak" [williamflak]^[yahoo.com] Dear CCL I was wondering if I can calculate an interaction properties between two molecules based on crystal structure without optimization? Optimization with high level couldn't give me the crystal structure. Any comment would be appreciated. W. Flak From owner-chemistry@ccl.net Fri May 28 12:27:00 2010 From: "Chad Johnston chad.johnston^_^engr.uconn.edu" To: CCL Subject: CCL:G: Gaussian 09 on Ubuntu Message-Id: <-42013-100528122612-25182-+WSWHe8948LaxGxHYwkEqg~!~server.ccl.net> X-Original-From: "Chad Johnston" Date: Fri, 28 May 2010 12:26:10 -0400 Sent to CCL by: "Chad Johnston" [chad.johnston^-^engr.uconn.edu] Hello all, I am looking to install Gaussian on my Linux machine, but our university only supports Ubuntu. Will Gaussian 09 run on Ubuntu 8.04? The website recommends Red Hat or SUSE. Also, any ideas on comp specs needed? I have 4 GB RAM and 2 processors. Thanks, Chad chad.johnston!A!engr.uconn.edu