From owner-chemistry@ccl.net Thu Dec 22 14:41:00 2011 From: "Manuel Melle Franco manuelmelle(0)gmail.com" To: CCL Subject: CCL:G: Fullerene interaction with organic molecule in G03 with Gaussview Message-Id: <-46072-111222143950-15596-a5ebg9yxaCUSXIcCCWfCcQ__server.ccl.net> X-Original-From: Manuel Melle Franco Content-Type: multipart/alternative; boundary=20cf303640474587ea04b4b3764e Date: Thu, 22 Dec 2011 19:39:02 +0000 MIME-Version: 1.0 Sent to CCL by: Manuel Melle Franco [manuelmelle^-^gmail.com] --20cf303640474587ea04b4b3764e Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Giovanni, I am afraid you cannot do the same calculations with g03, since, as far as I know, g03 has not got the dispersion empirical corrections for the DFT functionals in the cited publication (they used Turbomole). regards Manu ____________________________________________________________ Mohandas K. Gandhi often changed his mind publicly. An aide once asked him how he could so freely contradict this week what he had said just last week. The great man replied that it was because this week he knew better. ____________________________________________________________ Manuel Melle-Franco, Ph.D. Investigador Auxiliar Centro de Ci=EAncias e Tecnologias de Computa=E7=E3o, CCTC Universidade do Minho Campus de Gualtar 4710-057 Braga PORTUGAL --------------------------------------------------------- A mind all logic is like a knife all blade. It makes the hand bleed that uses it. Rabindranath Tagore --------------------------------------------------------- On Wed, Dec 21, 2011 at 10:31 AM, Giovanni Allegretta g.allegretta,+, inwind.it wrote: > > Sent to CCL by: "Giovanni Allegretta" [g.allegretta~!~inwind.it] > Hi all. I would like to study the behavior of molecules when they are mix= ed > with fullerene for application in bulk heterojunction solar cells. The ma= in > interactions that may occur are: pi-pi configuration, or T-type > configuration. > My biggest problem is to calculate the binding energy of these two possib= le > "complex" but I have no idea on how to do it. Can you guide me step by > step for > realize this study? > Just for example in the following link (Figure S8) you can get an idea of > the > study I want to do. > http://www.rsc.org/suppdata/cc/c0/c0cc01229g/c0cc01229g.pdf > Best Regards. > > > Dr Giovanni Allegretta > PhD ISUFI > National Nanotechnology Laboratory > Organic Division > University of Lecce > Via Arnesano - 73100 Lecce - Italy > Tel +39 0832 298205 fax +39 0832 298238 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --20cf303640474587ea04b4b3764e Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Giovanni,=C2=A0

I am= afraid you cannot do the same calculations with g03, since, as far as I kn= ow, =C2=A0g03 has not got the dispersion empirical corrections for the DFT = functionals in the cited publication (they used Turbomole).=C2=A0

regards

Manu
____________________________________________________________
Mohandas K. Gandhi often changed his mind publicly.=C2=A0 An aide once= asked
him how he could so freely contradict this week what he had said just
la= st week.=C2=A0 The great man replied that it was because this week he knew<= br>better.

_________________________________________________________= ___

Manuel Melle-Franco, Ph.D.
Investigador Auxiliar
Centro de Ci= =C3=AAncias e Tecnologias de Computa=C3=A7=C3=A3o, CCTC
Universidade do = Minho
Campus de Gualtar=E2=80=A8
4710-057 Braga
PORTUGAL

--= -------------------------------------------------------

A mind all logic is like a knife all blade. It makes the hand bleed tha= t uses it.
Rabindranath Tagore

----------------------------------= -----------------------


On Wed, Dec 21, 2011 at 10:31 AM, Giovan= ni Allegretta g.allegretta,+,inwind.it <owner-chemist= ry^^ccl.net> wrote:

Sent to CCL by: "Giovanni =C2=A0Allegretta" [g.allegretta~!~inwind.it]
Hi all. I would like to study the behavior of molecules when they are mixed=
with fullerene for application in bulk heterojunction solar cells. The main=
interactions that may occur are: pi-pi configuration, or T-type configurati= on.
My biggest problem is to calculate the binding energy of these two possible=
"complex" but I have no idea on how to do it. Can you guide me st= ep by step for
realize this study?
Just for example in the following link (Figure S8) you can get an idea of t= he
study I want to do.
http://www.rsc.org/suppdata/cc/c0/c0cc01229g/c0cc01229g.pdf<= /a>
Best Regards.


Dr Giovanni Allegretta
PhD ISUFI
National Nanotechnology Laboratory
Organic Division
University of Lecce
Via Arnesano - 73100 Lecce - Italy
Tel +39 0832 = 298205 fax +39 0832 298238



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