CCL:G: b3lyp*

 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>
 >     E-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>     <http://www.ccl.net/<http-:-//www.ccl.net/jobs>;
 >
 >
 >
 >
 >
 --
 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