CCL:G: electron density difference map

 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<http://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<mailto:mesrafili_._maragheh.ac.ir>
 ------------------------------------------------------------------------------------------------------------------------------
 ________________________________
 > From: RAMESH KUMAR CH rameshchitumalla:+:gmail.com<http://gmail.com>;
 <owner-chemistry_._ccl.net>
 To: "Esrafili, Mehdi D " <m_esrafili_._yahoo.com>
 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<http://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<mailto:CHEMISTRY_._ccl.net> or use:
 E-mail to administrators: CHEMISTRY-REQUEST_._ccl.net<mailto: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<mailto:cbo ~ iciq.es>
 www.iciq.es<http://www.iciq.es>;
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