From owner-chemistry@ccl.net Tue Nov 27 11:57:01 2012 From: "Mehboob Alam mehboob.cu#%#gmail.com" To: CCL Subject: CCL:G: electron density difference map Message-Id: <-47927-121127114427-8118-6wKlPeCehOBljORFADvong%x%server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary=485b390f7de4a8ce9e04cf7cc20b Date: Tue, 27 Nov 2012 22:14:15 +0530 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu .. gmail.com] --485b390f7de4a8ce9e04cf7cc20b Content-Type: text/plain; charset=ISO-8859-1 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_._yahoo.com > E-mail 2: esrafili_._maragheh.ac.ir > > ------------------------------------------------------------------------------------------------------------------------------ > > ------------------------------ > *From:* RAMESH KUMAR CH rameshchitumalla:+:gmail.com ccl.net> > *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, > > Ashley> the strange characters on the top line to the _._ sign. You can also> > E-mail to subscribers: CHEMISTRY_._ccl.net or use: > > > E-mail to administrators: CHEMISTRY-REQUEST_._ccl.net or use> **> **> ****> > > > > --485b390f7de4a8ce9e04cf7cc20b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Dr. Esrafili,

You can use Gaussian 09 package for generating el= ectron density difference between two fragments. For this you need to gener= ate the respective cube files and with the help of cubeman utility of Gauss= ian 09 you can subtract the two cubes to get the electron density differenc= e.

Hope it helps.

Regards,
Md. Mehboob Alam
Senior Research F= ellow,
University of Calcutta, India

O= n 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 m= ap electron density difference for AB dimer in order to calculate charge tr= ansfer between A and B fragments. From literature, I know that such an elec= tron 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
=A0
=A0
----------------------------------------= ---------------------------------------------------------------------------= -----------=A0=A0
`The= man who makes no mistakes does not usually make anything.'
=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 Edward John Phelps (1822-1900)
----= ---------------------------------------------------------------------------= -----------------------------------------------
Mehdi D. Esrafili, Ph.D= .
Assi= stant Professor of Physical Chemistry=A0
Current address:=A0Department of Chemistry, =
Maragheh, Iran.
E-ma= il 1: m_esrafili_._<= a href=3D"http://yahoo.com" target=3D"_blank">yahoo.com
E-mail 2: esrafili_._maragheh.ac.ir
<= div>------------------------------= ---------------------------------------------------------------------------= ---------------------

From: RAMESH KUMAR CH rame= shchitumalla:+:gmail.com= <owner-chemistry_._ccl.net= >
To: "Esrafili, Mehdi D= " <m_esrafili_._yah= oo.com>
Sent: Tu= esday, November 27, 2012 1:00 PM
Subject: CCL: increasing Ns= teps for qst3 jobs


Sent to CCL by: "RAMESH KUMAR CH" [rameshchitumalla-#-gmail.com]
Dear Ashley,
=
Did you try scf=3Dmaxcycle=3DNNN (NNN a number greater than 100).


> "Ashley Chen huijia_15(0)yahoo.com"=A0 wrote:
>
> Sent to CCL by: = "Ashley=A0 Chen" [huijia_15^_^yahoo.com]
> Dear CCL members,
>
> I am doing some opt=3Dqst3 jobs fo= r in g09 and the optimization takes some time
> and stop after 100 s= teps. I have used the RESTART keyword but still get an
> error. Is t= here a way I can get around this?
>
>=A0 Optimization stopped.
>=A0 =A0 -- Number of steps e= xceeded,=A0 NStep=3D 100
>=A0 =A0 -- Flag reset to prevent archiving= .
>
> This is the option I am using for my opt jobs:
> = #p opt=3D(QST3,CalcFC,MaxCycles=3D1000,modredundant,restart) b3lyp nosymm a= ug-cc-
> pvtz scf=3Dtight
>
> Thanks in advance!
>
> Regards,
> Ashley
= >
>



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<= /blockquote>

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