From owner-chemistry@ccl.net Thu Jun 14 03:30:00 2012 From: "Elham Abdolhamidi flight.66.ab(~)gmail.com" To: CCL Subject: CCL:G: PBC in Gaussian Message-Id: <-47079-120614032712-25121-ARmof1Uer7tYW3WEbq6v/g[-]server.ccl.net> X-Original-From: "Elham Abdolhamidi" Date: Thu, 14 Jun 2012 03:27:08 -0400 Sent to CCL by: "Elham Abdolhamidi" [flight.66.ab[]gmail.com] Dear members; I'm working with gaussian and I want to use PBC to find energy levels of polypyrrole.But unfortunately, every time I do run with PBC there appears an error(2070) and the run aborts. I'm sure I'm doing something wrong in PBC calculations.I searched a lot but I didn't find any useful and special instruction for PBC. Could anyone introduce me a good and comprehensive instruction about how to work with PBC? Regards, Elham From owner-chemistry@ccl.net Thu Jun 14 07:28:01 2012 From: "quartarolo##unical.it" To: CCL Subject: CCL:G: PBC in Gaussian Message-Id: <-47080-120614060228-9352-4YR4YW9UlPUwRUyfMQEvGA * server.ccl.net> X-Original-From: quartarolo^^unical.it Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Thu, 14 Jun 2012 12:02:15 +0200 MIME-Version: 1.0 Sent to CCL by: quartarolo*o*unical.it Hi, have a look at http://scuseria.rice.edu/gau/g09_pbc/pbc_guide.pdf best regards Domenico Quoting "Elham Abdolhamidi flight.66.ab(~)gmail.com" : > > Sent to CCL by: "Elham Abdolhamidi" [flight.66.ab[]gmail.com] > Dear members; > I'm working with gaussian and I want to use PBC to find energy > levels of polypyrrole.But unfortunately, every time I do run with > PBC there appears an error(2070) and the run aborts. > I'm sure I'm doing something wrong in PBC calculations.I searched a > lot but I didn't find any useful and special instruction for PBC. > Could anyone introduce me a good and comprehensive instruction about > how to work with PBC? > Regards, > Elham> > > ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program. **** Riservatezza / Confidentiality **** In ottemperanza al D.Lgs. n. 196 del 30/6/2003 in materia di protezione dei dati personali, le informazioni contenute in questo messaggio sono strettamente riservate ed esclusivamente indirizzate al destinatario indicato (oppure alla persona responsabile di rimetterlo al destinatario). Vogliate tener presente che qualsiasi uso, riproduzione o divulgazione di questo messaggio e' vietato. Nel caso in cui aveste ricevuto questo messaggio per errore, vogliate cortesemente avvertire il mittente e distruggere il presente messaggio. From owner-chemistry@ccl.net Thu Jun 14 13:05:00 2012 From: "Adam Tenderholt atenderholt .. gmail.com" To: CCL Subject: CCL: Frequency calculation with G03 take too long time without success Message-Id: <-47081-120613193354-26540-LiNnJljaR6JbBZf5SHWukg ~ server.ccl.net> X-Original-From: Adam Tenderholt Content-Type: multipart/alternative; boundary=bcaec54d4be048647804c262ec89 Date: Wed, 13 Jun 2012 16:26:53 -0700 MIME-Version: 1.0 Sent to CCL by: Adam Tenderholt [atenderholt]~[gmail.com] --bcaec54d4be048647804c262ec89 Content-Type: text/plain; charset=ISO-8859-1 It's hard to provide help without more information. Can you please provide an example route section (begins with % or #) for your calculations? If the input is different for the successful and unsuccessful calculations, both route sections would be useful. You should also include the end of the logfiles because that may help diagnose your problem. Also, do the unsuccessful calculations continue using CPU time? And what are the hardware specs, specifically the memory and processor configurations? Are you running out of memory, causing the program to swap often? Adam On Wed, Jun 13, 2012 at 7:23 AM, Adebayo A Adeniyi 201205578 * ufh.ac.za < owner-chemistry++ccl.net> wrote: > > Sent to CCL by: "Adebayo A Adeniyi" [201205578{}ufh.ac.za] > Dear All, > > I am calculating Frequency of some metal-based complexes with external > basis set SBKJC VDZ for metal and some selected atoms. The frequency was > successful for some but for some it is taking a very long time without any > progress and yet the program did not crash. Please what can cause such a > very serious delay in frequency calculation that the program did not crash > and yet it remains at just one point for many days. > > What can I do to make the calculation progress and find the frequency?. > > Thanks. > Adebayo Adeniyi > 201205578=-=ufh.ac.za> > > --bcaec54d4be048647804c262ec89 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable It's hard to provide help without more information.=A0

Can you please provide an example route section (begins with % or #) for= your calculations? If the input is different for the successful and unsucc= essful calculations, both route sections would be useful. You should also i= nclude the end of the logfiles because that may help diagnose your problem.=

Also, do the unsuccessful calculations continue using CPU ti= me? And what are the hardware specs, specifically the memory and processor = configurations? Are you running out of memory, causing the program to swap = often?=A0

Adam


On We= d, Jun 13, 2012 at 7:23 AM, Adebayo A Adeniyi 201205578 * ufh.ac.za <owner-chemistry++ccl.net> wr= ote:

Sent to CCL by: "Adebayo A Adeniyi" [201205578{}ufh.ac.za]
Dear All,

I am calculating Frequency of some metal-based complexes with external basi= s set SBKJC VDZ for metal and some selected atoms. The frequency was succes= sful for some but for some it is taking a very long time without any progre= ss and yet the program did not crash. Please what can cause such a very ser= ious delay in frequency calculation that the program did not crash and yet = it remains at just one point for many days.

What can I do to make the calculation progress and find the frequency?.

Thanks.
Adebayo Adeniyi
201205578=3D-=3Dufh.ac.za



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--bcaec54d4be048647804c262ec89-- From owner-chemistry@ccl.net Thu Jun 14 15:39:00 2012 From: "Tim Cheeseright tim#,#cresset-group.com" To: CCL Subject: CCL: Cresset Scientific Meeting, Cambridge UK Message-Id: <-47082-120614103402-30591-Ei3E39QvJDuCFGkZrmOLdQ!A!server.ccl.net> X-Original-From: "Tim Cheeseright" Date: Thu, 14 Jun 2012 10:34:01 -0400 Sent to CCL by: "Tim Cheeseright" [tim-#-cresset-group.com] Last chance to register for next week's free 1 day science meeting organised by Cresset on 21st June in Cambridge UK. As well as presentations from Novartis, Heptares and Optibrium we have Dr Raj Gosain from the University of Southampton discussing how easy to use computational chemistry software can impact on student performance. To register for this free event please visit http://www.cresset-group.com/2012/01/2012-cresset-european-user-group-meeting-information/ Hope to see you there. Tim From owner-chemistry@ccl.net Thu Jun 14 23:40:01 2012 From: "Sobia ahsan halim sobia_halim[*]yahoo.com" To: CCL Subject: CCL: atom type modification and charge addition to multiple compounds Message-Id: <-47083-120614052946-20739-j4/kCW3ZZPy7I9aAJqu87w*_*server.ccl.net> X-Original-From: "Sobia ahsan halim" Date: Thu, 14 Jun 2012 05:29:44 -0400 Sent to CCL by: "Sobia ahsan halim" [sobia_halim^^yahoo.com] Hi All I am working on a database of 5000 compounds, I need to know is there any option to change the atom type of H to H.spc and assign Gasteiger Huckle charges in a single command on all these compounds simultaneously. Looking Help. Thanks in Advance Sobia.