From owner-chemistry@ccl.net Fri Sep 2 09:28:00 2011 From: "Jussi Lehtola jussi.lehtola/./helsinki.fi" To: CCL Subject: CCL: Freeware Amorphous Builder Message-Id: <-45377-110902084227-31930-LlQZfzaCuSiN4GUiJTHkzg[#]server.ccl.net> X-Original-From: Jussi Lehtola Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Fri, 2 Sep 2011 15:42:14 +0300 Mime-Version: 1.0 Sent to CCL by: Jussi Lehtola [jussi.lehtola ~~ helsinki.fi] On Fri, 2 Sep 2011 07:48:52 +0900 "Tasaka Tomo t.tasaka(a)gmail.com" wrote: > Sent to CCL by: Tasaka Tomo [t.tasaka . gmail.com] > Hello, > > packmol is a useful tool to build an initial structure for such MD. > however, it seems to unsuitable for amorphous solids(e.g. no PBC > support). You can circumvent this deficiency by creating a slightly smaller box with packmol. You'll probably have to cook'n'cool the structure anyway, since the created packing is very probably just a local minimum. -- -------------------------------------------------------- Mr. Jussi Lehtola, M. Sc. Doctoral Student jussi.lehtola(~)helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Jussi Lehtola, FM Tohtorikoulutettava jussi.lehtola(~)helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Työpuhelin: (0)9 191 50 632 -------------------------------------------------------- From owner-chemistry@ccl.net Fri Sep 2 10:37:01 2011 From: "Mina Haghdadi mhaghdadi2|,|yahoo.co.uk" To: CCL Subject: CCL:G: molecular orbital coeficient Message-Id: <-45378-110902103445-7731-6cwTnnXz5SpwvuxTkRdOXA,,server.ccl.net> X-Original-From: Mina Haghdadi Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Fri, 2 Sep 2011 15:34:37 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Mina Haghdadi [mhaghdadi2*yahoo.co.uk] Dear Banderia, this program gives the data that is in out put file of gaussian, and MO coeficient is different with Mulliken fragment analysis I can't find. for example for a special molecule I want to find MO coeficients at reactive sites of it. unfortunatly my problem didn't solve. I regard my thanks for your time. Does anybody can help? regards M.Haghdadi --- On Mon, 29/8/11, Nuno A. G. Bandeira nuno.bandeira__ist.utl.pt wrote: > From: Nuno A. G. Bandeira nuno.bandeira__ist.utl.pt > Subject: CCL:G: molecular orbital coeficient > To: "Haghdadi, Mina " > Date: Monday, 29 August, 2011, 1:00 > > Sent to CCL by: "Nuno A. G. Bandeira" > [nuno.bandeira/./ist.utl.pt] > I think what you're looking for is a Mulliken fragment > analysis. You can do this with a special single point file > from Gaussian and QMForge. > > The latter you can download here: > > http://faculty.washington.edu/adamlt82/QMForge-11Mar27.zip > > The documentation is here: http://sourceforge.net/apps/mediawiki/cclib/index.php?title=Main_Page > > Best wishes, > > -- Nuno A. G. Bandeira, AMRSC > Departamento de Química Física i Inorgánica > Despatx 207, N4 - Universitat Rovira i Virgili > Campus Sescelades, Carrer Marcel.lí Domingo > 43007 Tarragona - SPAIN > -- > > > > -= This is automatically added to each message by the > mailing script =- > To recover the email address of the author of the message, > please change > the strange characters on the top line to the ^ sign. You > can also> > E-mail to subscribers: CHEMISTRY^ccl.net > or use: >      http://www.ccl.net/cgi-bin/ccl/send_ccl_message > > E-mail to administrators: CHEMISTRY-REQUEST^ccl.net > or use >      http://www.ccl.net/cgi-bin/ccl/send_ccl_message > > Subscribe/Unsubscribe:     >      http://www.ccl.net/spammers.txt> > > From owner-chemistry@ccl.net Fri Sep 2 11:11:00 2011 From: "Mahesh Hariharan mahesh.hrn(0)gmail.com" To: CCL Subject: CCL: Generating cube file! Message-Id: <-45379-110901230248-6743-c5Z40KlQz1StAHXubqT1RA|-|server.ccl.net> X-Original-From: "Mahesh Hariharan" Date: Thu, 1 Sep 2011 23:02:45 -0400 Sent to CCL by: "Mahesh Hariharan" [mahesh.hrn__gmail.com] Could anyone help me sorting out the 'segmentation fault' i get during the process of "Generating cube files for the HONTO-to-LUNTO excitation of the second singlet excited state of uracil" as mentioned in the Qchem usage manual? I am running Qchem in Mac OS x 64 bit Intel core 2 duo processor. Mahesh From owner-chemistry@ccl.net Fri Sep 2 11:55:00 2011 From: "Sanjay Bharathwaj computationalchemist*gmail.com" To: CCL Subject: CCL: freeware to prepare gulp input filer Message-Id: <-45380-110902115306-6679-7E3+MJ2ZVD0/4BnZXj3h4Q,,server.ccl.net> X-Original-From: Sanjay Bharathwaj Content-Type: multipart/alternative; boundary=0015174bdb920e116904abf75bf0 Date: Fri, 2 Sep 2011 17:52:59 +0200 MIME-Version: 1.0 Sent to CCL by: Sanjay Bharathwaj [computationalchemist:_:gmail.com] --0015174bdb920e116904abf75bf0 Content-Type: text/plain; charset=ISO-8859-1 Dear All, does anyone know any freeware to generate input files for GULP. if so please let me know. My best regards, Sanjay -- Regards, Dr. Sanjay Bharathwaj Kumar, Dharmendra Institute of Technology, India. --0015174bdb920e116904abf75bf0 Content-Type: text/html; charset=ISO-8859-1 Dear All,
does anyone know any freeware to generate input files for GULP.
if so please let me know.
My best regards,
Sanjay

--
Regards,
Dr. Sanjay Bharathwaj Kumar,
Dharmendra Institute of Technology,
India.
--0015174bdb920e116904abf75bf0-- From owner-chemistry@ccl.net Fri Sep 2 18:58:00 2011 From: "Kacper Druzbicki kacper.druzbicki**uj.edu.pl" To: CCL Subject: CCL: freeware to prepare gulp input filer Message-Id: <-45381-110902185657-4280-cpWdPYH63L+A084ENr3Iow+/-server.ccl.net> X-Original-From: "Kacper Druzbicki" Date: Fri, 2 Sep 2011 18:56:55 -0400 Sent to CCL by: "Kacper Druzbicki" [kacper.druzbicki..uj.edu.pl] Dear Sanjay, If you don't have access to Materials Studio Visualizer, which is IMO the most convenient, you should definitely check GDIS and also J-ICE. You can find GDIS here (0.90 is more functional): http://sourceforge.net/projects/gdis/files/gdis/0.90/gdis-0.90-win32.zip/download You can do almost everything via GDIS, while all the rest it's about the command line, which is described in details here: http://projects.ivec.org/gulp/help/help_34_txt.html I also recommend brilliant J-Ice written by Pieremanuele Canepa, which works directly through your web browser: http://j-ice.sourceforge.net/ As I know GULP vibrational results should be implemented in J-Ice soon. Best wishes, Casper Kacper Drubicki, Faculty of Chemistry, Department of Chemical Physics, Jagiellonian University, Ingardena Street 3, 30-060 Krakw, Poland phone: +48 12 6632265