From owner-chemistry@ccl.net Fri May 17 04:14:00 2013
From: "Mariusz Radon mariusz.radon..gmail.com" <owner-chemistry()server.ccl.net>
To: CCL
Subject: CCL:G: b3lyp*
Message-Id: <-48711-130517025239-23991-KsttmiQBLdZdkOa1XYrpHw()server.ccl.net>
X-Original-From: Mariusz Radon <mariusz.radon%x%gmail.com>
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Date: Fri, 17 May 2013 08:52:30 +0200
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Sent to CCL by: Mariusz Radon [mariusz.radon++gmail.com]
On 16.05.2013 17:44, kalyan onekalyan,yahoo.com wrote:
> Hi
> <http://www.gaussian.com/g_tech/g_ur/k_dft.htm>
> 
> <http://www.gaussian.com/g_tech/g_ur/k_dft.htm>
> http://www.gaussian.com/g_tech/g_ur/k_dft.htm
> This is quite good guidline
> also you can follow this Linki below
> http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3&lang=english
> <http://www.researchgate.net/go.Deref.html?url=http%3A%2F%2Fwww.thch.uni-bonn.de%2Ftc%2Findex.php%3Fsection%3Ddownloads%26subsection%3DDFT-D3%26lang%3Denglish>
> Download the code, compile it and run the calculation with the
> structures optimized with B3LYP. It will give you the the dispersion
> correction within 0.1 second. For most cases, I think a single point
> calculation is enough.
> Of course, if anybody knows how to run a DFT-D3 calculation on G09 with
> IOP, I also would like to know, thanks!
> 

Dear Kalyan,
I think the original question was about B3LYP* (a modified B3LYP
functional with 15% of HF exchange), not about B3LYP-D3 (a method
combining B3LYP with a force-field-like correction for dispersion
interactions). These two 'variations' of B3LYP are different things and
should not be confused with each other. In fact, you may consider a
B3LYP*-D3 method  as well (a dispersion-corrected functional with 15% of
HF exchange).


Regards,
Mariusz


> 
>     ------------------------------------------------------------------------
>     *From:* Mariusz Radon mariusz. radon{=}gmail. com
>     <owner-chemistry(_)ccl.net>
>     *To:* "Dhar, Kalyan kumar " <kalyan.dhar(_)mail.polimi.it>
>     *Sent:* Wednesday, May 15, 2013 9:34 PM
>     *Subject:* CCL:G: b3lyp*
> 
> 
>     Sent to CCL by: Mariusz Radon [mariusz.radon[a]gmail.com]
>     On 13.05.2013 11:55, mala alhaji sainna alhajisainna _ yahoo.co.uk
>     wrote:
>     > Sent to CCL by: "mala alhaji  sainna" [alhajisainna*|*yahoo.co.uk]
>     > Hi Everyone,
>     >
>     > I will highly appreciate it if some one can guide me on how to use
>     the b3lyp* functional; I tried getting
>     > an iop for it on the gaussian website but it doesnt seems to be
>     there and i am not sure how it is used.
>     >
>     > Many thanks,
>     > Mala
>     > The University of Manchester
>     >
> 
>     Hi,
> 
>     You can obtain B3LYP* functional as User-Defined Model based on BLYP
>     functional. Consult the Gaussian 09 docs about "User-Defined Model":
>     http://www.gaussian.com/g_tech/g_ur/k_dft.htm
> 
>     The values of the coefficients in the model are probably given in the
>     Marcus Reiher's original paper (DOI: 10.1007/s00214-001-0300-3)
>     where this functional has been first defined. Anyway, they are the same
>     as in the original B3LYP, except the factor weighting the HF
>     exchange (which is 0.15, instead of 0.20).
> 
>     Regards,
>     Mariusz>
>     >
> 
> 
>     -- 
>     Dr Mariusz Radon, Ph.D.
>     Coordination Chemistry Group
>     Faculty of Chemistry
>     Jagiellonian University
>     ul. Ingardena 3, 30-060 Krakow, Poland
>     http://www.chemia.uj.edu.pl/~mradon
>     <http://www.chemia.uj.edu.pl/%7Emradon>     the strange characters on the top line to the (_) sign. You can also> 
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> 
> 
> 
> 
> 


-- 
Dr Mariusz Radon, Ph.D.
Coordination Chemistry Group
Faculty of Chemistry
Jagiellonian University
ul. Ingardena 3, 30-060 Krakow, Poland
http://www2.chemia.uj.edu.pl/~mradon