From owner-chemistry@ccl.net Tue Nov 27 12:32:00 2012 From: "Carles Bo cbo(_)ICIQ.ES" To: CCL Subject: CCL:G: electron density difference map Message-Id: <-47928-121127120354-19756-uioCF6JA7VUCHyhFqQWA4w ~~ server.ccl.net> X-Original-From: Carles Bo Content-ID: <76EB15737756F24685F17786A29956DD ~~ ICIQ.ES> Content-Language: es-ES Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 27 Nov 2012 17:02:47 +0000 MIME-Version: 1.0 Sent to CCL by: Carles Bo [cbo*_*ICIQ.ES] Hi, If you are using either ADF or Gaussian, you might be interested in trying Xaim (http://www.quimica.urv.es/XAIM) ... It is an aged-code, only Linux version, but still working fine. Hope it helps, Carles On Nov 27, 2012, at 4:06 PM, Mehdi Esrafili m_esrafili:_:yahoo.com wrote: Dear CCL users; How I can map electron density difference for AB dimer in order to calculate charge transfer between A and B fragments. From literature, I know that such an electron density difference is given by rho(AB)-rho(A)-rho(B) where rho is referred to electron density. What program(s) I can use for such analysis? Thank you very much for your attention, in advance. Best regards Mehdi ------------------------------------------------------------------------------------------------------------------------------ `The man who makes no mistakes does not usually make anything.' Edward John Phelps (1822-1900) ------------------------------------------------------------------------------------------------------------------------------ Mehdi D. Esrafili, Ph.D. Assistant Professor of Physical Chemistry Current address: Department of Chemistry, Faculty of Basic Sciences,University of Maragheh, Iran. E-mail 1: m_esrafili_._yahoo.com E-mail 2: esrafili_._maragheh.ac.ir ------------------------------------------------------------------------------------------------------------------------------ ________________________________ > From: RAMESH KUMAR CH rameshchitumalla:+:gmail.com To: "Esrafili, Mehdi D " Sent: Tuesday, November 27, 2012 1:00 PM Subject: CCL: increasing Nsteps for qst3 jobs Sent to CCL by: "RAMESH KUMAR CH" [rameshchitumalla-#-gmail.com] Dear Ashley, Did you try scf=maxcycle=NNN (NNN a number greater than 100). > "Ashley Chen huijia_15(0)yahoo.com" wrote: > > Sent to CCL by: "Ashley Chen" [huijia_15^_^yahoo.com] > Dear CCL members, > > I am doing some opt=qst3 jobs for in g09 and the optimization takes some time > and stop after 100 steps. I have used the RESTART keyword but still get an > error. Is there a way I can get around this? > > Optimization stopped. > -- Number of steps exceeded, NStep= 100 > -- Flag reset to prevent archiving. > > This is the option I am using for my opt jobs: > #p opt=(QST3,CalcFC,MaxCycles=1000,modredundant,restart) b3lyp nosymm aug-cc- > pvtz scf=tight > > Thanks in advance! > > Regards, > Ashleythe strange characters on the top line to the _._ sign. You can alsoE-mail to subscribers: CHEMISTRY_._ccl.net or use: E-mail to administrators: CHEMISTRY-REQUEST_._ccl.net or use---------------------------------------------------------------------------- Dr. Carles Bo Institute of Chemical Research of Catalonia (ICIQ) Avda. Països Catalans, 16 43007 - Tarragona (Spain) Phone. Office:+34-977920201. Mobile:+34-616586399 Fax. +34 - 977920231 cbo ~ iciq.es www.iciq.es ---------------------------------------------------------------------------- This message is intended for the addressee or its representative only. Any form of unauthorized use, publication, reproduction, copying or disclosure of the content of this e-mail is not permitted. If you are not the intended recipient of this e-mail message and its contents, please notify the sender immediately and delete this message and all its attachments subsequently.