CCL:G: electron density difference map

Dear Dr. Esrafili,

You can use Gaussian 09 package for generating electron density difference between two fragments. For this you need to generate the respective cube files and with the help of cubeman utility of Gaussian 09 you can subtract the two cubes to get the electron density difference.

Hope it helps.

Regards,
Md. Mehboob Alam
Senior Research Fellow,
University of Calcutta, India

On Tue, Nov 27, 2012 at 8:36 PM, Mehdi Esrafili m_esrafili:_:yahoo.com <owner-chemistry . ccl.net> 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_._http://yahoo.com" target="_blank">yahoo.com
E-mail 2: esrafili_._maragheh.ac.ir
------------------------------------------------------------------------------------------------------------------------------

From: RAMESH KUMAR CH rameshchitumalla:+: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"  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,
> Ashley
>
>



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