From owner-chemistry@ccl.net Sun Sep 25 01:22:00 2011 From: "Ravi Kumar Venkatraman ravi.ipc.iisc#gmail.com" To: CCL Subject: CCL: MK fitting of ESP Message-Id: <-45512-110925011850-9016-RQ7WBPRc6fE7bpeHpC516g:_:server.ccl.net> X-Original-From: Ravi Kumar Venkatraman Content-Type: multipart/alternative; boundary=bcaec5196987ec63a204adbd2c05 Date: Sun, 25 Sep 2011 10:48:40 +0530 MIME-Version: 1.0 Sent to CCL by: Ravi Kumar Venkatraman [ravi.ipc.iisc-*-gmail.com] --bcaec5196987ec63a204adbd2c05 Content-Type: text/plain; charset=ISO-8859-1 *Dear Ol Ga,** * * Second decimal, like 0.02, 0.03.* * * *With Regards,** * * * *Ravi Kumar Venkatraman,* *c/o Prof. Siva Umapathy,** * *IPC Dept., IISc.,* *Bangalore, INDIA.* *Phone No: +91-9686933963* --bcaec5196987ec63a204adbd2c05 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Ol Ga,
= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Second decimal, like 0.02, 0.03= .

With Regards,

Ravi Kumar Venkatraman,
c/o Prof. Siva U= mapathy,
IPC Dept., IISc.,
Ban= galore, INDIA.
Phone No: +91-9686933963

--bcaec5196987ec63a204adbd2c05-- From owner-chemistry@ccl.net Sun Sep 25 13:44:00 2011 From: "Pinar Zeynep p_catastrophe.:.hotmail.com" To: CCL Subject: CCL: Dispersion Message-Id: <-45513-110924080715-31596-eHfa3kw6oqYy1fFTFAObag[A]server.ccl.net> X-Original-From: "Pinar Zeynep" Date: Sat, 24 Sep 2011 08:07:12 -0400 Sent to CCL by: "Pinar Zeynep" [p_catastrophe^hotmail.com] I need to correct my molecule's energy with dispersion. I cannot find any detailed information in order to write the keywords. Can you please help me with this? Regards. From owner-chemistry@ccl.net Sun Sep 25 15:07:00 2011 From: "Haya Kornweitz hayak|ariel.ac.il" To: CCL Subject: CCL: catalysis on metallic nanoparticles Message-Id: <-45514-110925150258-9845-mxi/Wp1lVFRRLrYvvOKPhw{}server.ccl.net> X-Original-From: "Haya Kornweitz" Date: Sun, 25 Sep 2011 15:02:54 -0400 Sent to CCL by: "Haya Kornweitz" [hayak[]ariel.ac.il] Dear CCL Subscribers Can someone recommend a program for calculating catalysis on metallic nano-particles? The interaction with the surface should be QM. From owner-chemistry@ccl.net Sun Sep 25 16:08:00 2011 From: "dipankar roy theodip*_*gmail.com" To: CCL Subject: CCL: Dispersion Message-Id: <-45515-110925160646-12595-0xpFB+0Mov2sapybx6hWaA[*]server.ccl.net> X-Original-From: dipankar roy Content-Type: multipart/alternative; boundary=0015174c0ed8c81d3804adc992ae Date: Sun, 25 Sep 2011 16:06:09 -0400 MIME-Version: 1.0 Sent to CCL by: dipankar roy [theodip^^gmail.com] --0015174c0ed8c81d3804adc992ae Content-Type: text/plain; charset=ISO-8859-1 Hi, Keywords depends on functional (B97D, B2PLYPD, B3LYP-D etc) and electronic structure program you are using. Please check the user manual for the program you are using. You may want to look in to the web page of Prof. Stefan grimme (http://www.uni-muenster.de/Chemie.oc/grimme/grimme.html ) for more on dispersion correction. best wishes, Dipankar Roy ----------------------------------- Dr. Dipankar Roy Research Associate Hunter College (CUNY) 695 Park Avenue New York, USA NY-10065 ----------------------------------- On Sat, Sep 24, 2011 at 8:07 AM, Pinar Zeynep p_catastrophe.:.hotmail.com < owner-chemistry/a\ccl.net> wrote: > > Sent to CCL by: "Pinar Zeynep" [p_catastrophe^hotmail.com] > I need to correct my molecule's energy with dispersion. I cannot find any > detailed information in order to write the keywords. Can you please help me > with this? > Regards.> > > -- --0015174c0ed8c81d3804adc992ae Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,
Keywords depends on functional (B97D, B2PLYPD, B3LYP-D etc) and ele= ctronic structure program you are using. Please check the user manual for t= he program you are using. You may want to look in to the web page of Prof. = Stefan grimme (http://www.uni-muenster.de/Chemie.oc/grimme/grimme.html=A0) for= more on =A0dispersion correction.

best wishes,
Dipankar Roy=A0

-----------------------------------
Dr. Dipankar Roy
Research Associate
Hunter College (CUNY)
695 Park Aven= ue
New York, USA
NY-10065
---------------------------= --------

On Sat, Sep 24, 201= 1 at 8:07 AM, Pinar Zeynep p_catastrophe.:.h= otmail.com <owner-chemistry/a\ccl.net> wrote:

Sent to CCL by: "Pinar =A0Zeynep" [p_catastrophe^hotmail.com]
I need to correct my molecule's energy with dispersion. I cannot find a= ny detailed information in order to write the keywords. Can you please help= me with this?
Regards.



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--0015174c0ed8c81d3804adc992ae-- From owner-chemistry@ccl.net Sun Sep 25 16:43:00 2011 From: "Sergio Manzetti sergio.manzetti,,gmail.com" To: CCL Subject: CCL:G: catalysis on metallic nanoparticles Message-Id: <-45516-110925161401-20277-KIOz1CjwtzHKBtg7Z07rEw .. server.ccl.net> X-Original-From: Sergio Manzetti Content-Type: multipart/alternative; boundary=bcaec51b194b79cf4804adc9ae9f Date: Sun, 25 Sep 2011 22:13:54 +0200 MIME-Version: 1.0 Sent to CCL by: Sergio Manzetti [sergio.manzetti!=!gmail.com] --bcaec51b194b79cf4804adc9ae9f Content-Type: text/plain; charset=ISO-8859-1 Hi Haya. You should prepare a lattice of metal ions in Gaussian, find the relaxed state using MP-methods, then perform calculations of the reactions with and without the lattice using Gaussian by B3LYP/HF. The results can be quite interesting! Good luck! Best wishes Sergio On Sun, Sep 25, 2011 at 9:02 PM, Haya Kornweitz hayak|ariel.ac.il < owner-chemistry..ccl.net> wrote: > > Sent to CCL by: "Haya Kornweitz" [hayak[]ariel.ac.il] > Dear CCL Subscribers > Can someone recommend a program for calculating catalysis on metallic > nano-particles? > The interaction with the surface should be QM.> > > -- --bcaec51b194b79cf4804adc9ae9f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Haya.

You should prepare a lattice of metal ions in Gaussian,=20 find the relaxed state using MP-methods, then perform calculations of=20 the reactions with and without the lattice using Gaussian by B3LYP/HF.=20 The results can be quite interesting! Good luck!

Best wishes

= Sergio


On Sun, Sep 25, 2011 at 9:02 PM, Haya Ko= rnweitz hayak|ariel.ac.il <owner-chemistry..ccl.net<= /a>> wrote:

Sent to CCL by: "Haya =A0Kornweitz" [hayak[]ariel.ac.il]
Dear CCL Subscribers
Can someone recommend a program for calculating catalysis on metallic nano-= particles?
The interaction with the surface should be QM.



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--bcaec51b194b79cf4804adc9ae9f-- From owner-chemistry@ccl.net Sun Sep 25 23:30:01 2011 From: "xin yang yangxinyeah*|*163.com" To: CCL Subject: CCL: How to change the periodic boundary conditions in Monte Carlo Message-Id: <-45517-110925225259-30732-ixkCTrP3PoL0qHNzRisrCw : server.ccl.net> X-Original-From: "xin yang" Date: Sun, 25 Sep 2011 22:52:57 -0400 Sent to CCL by: "xin yang" [yangxinyeah-,-163.com] Dear all reacently, I use the BOSS(Biochemical and Organic Simulation System). I have a question that how to remove the periodicity from the z-axis . Look forward to your help. thank you.