From owner-chemistry@ccl.net Sun Apr 3 14:14:00 2011 From: "Marcel Swart marcel.swart*o*icrea.cat" To: CCL Subject: CCL:G: Physisorption and Density Functionals Message-Id: <-44274-110403141046-23388-Jw17QOU1RiSfNmdS5aG23w/./server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary=Apple-Mail-10--722956899 Date: Sun, 3 Apr 2011 20:11:13 +0200 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Marcel Swart [marcel.swart]*[icrea.cat] --Apple-Mail-10--722956899 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 DFT with Grimme's dispersion correction works quite well. See: M. Swart, M. Sol=E0 and F.M. Bickelhaupt "Inter- and intramolecular dispersion interactions" J. Comput. Chem. 2011, 32, 1117-1127 http://dx.doi.org/10.1002/jcc.21693 Marcel On 03 Apr 2011, at 18:07, Arne Dieckmann adieckma[]googlemail.com wrote: >=20 > Sent to CCL by: Arne Dieckmann [adieckma]-[googlemail.com] > Dear Sanjay,=20 >=20 > does it have to be DFT? Although I am not an expert, to me DFT does = not seem to be the method of choice here as dispersion interactions will = probably play a major role.=20 >=20 >=20 > Cheers,=20 > Arne >=20 > On Apr 3, 2011, at 5:13 PM, Sanjay Bharathwaj = computationalchemist#%#gmail.com wrote: >=20 >> Dear Colleagues, >>=20 >> I have a system of hydrocarbon, which forms dimer through >> weak bonds. (Physisorption). >>=20 >> I am interested in studying the electronic structure of this >> dimer, and wish to know which functional and level of theory >> do good for these systems. >>=20 >> I have access to gaussian and Turbomole. >> if you have any suggestions, please let me know and >> i thank you all in advance. >>=20 >> Best regards, >> SBK >>=20 >>=20 >>=20 >>=20 >> --=20 >> Regards, >> Dr. Sanjay Bharathwaj Kumar, >> Dharmendra Institute of Technology, >> India. =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D dr. Marcel Swart ICREA Research Professor at Institut de Qu=EDmica Computacional Universitat de Girona Facultat de Ci=E8ncies Campus Montilivi 17071 Girona Catalunya (Spain) tel +34-972-418861 fax +34-972-418356 e-mail marcel.swart*icrea.cat marcel.swart*udg.edu web http://www.marcelswart.eu =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D --Apple-Mail-10--722956899 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 DFT = with Grimme's dispersion correction works quite = well.
See:
M. Swart, M. Sol=E0 and F.M. Bickelhaupt
"Inter- and = intramolecular dispersion interactions"
J. Comput. = Chem. 2011, 32, = 1117-1127
http://dx.doi.org/10.1002/jcc= .21693

Marcel

On 03 = Apr 2011, at 18:07, Arne Dieckmann adieckma[]googlemail.com = wrote:


Sent to CCL by: Arne Dieckmann = [adieckma]-[googlemail.com]
Dear Sanjay,

does it have to be = DFT? Although I am not an expert, to me DFT does not seem to be the = method of choice here as dispersion interactions will probably play a = major role.


Cheers,
Arne

On Apr 3, 2011, at 5:13 = PM, Sanjay Bharathwaj computationalchemist#%#gmail.com = wrote:

Dear = Colleagues,

I have a system = of hydrocarbon, which forms dimer through
weak bonds. (Physisorption).

I am interested = in studying the electronic structure of this
dimer, and wish to know which functional and level of = theory
do good for these = systems.

I have access = to gaussian and Turbomole.
if = you have any suggestions, please let me know = and
i thank you all in = advance.

Best = regards,
SBK




-- =
Regards,
Dr. = Sanjay Bharathwaj Kumar,
Dharmendra Institute of = Technology,
India.

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

Institut de Qu=EDmica = Computacional
Universitat de Girona

Facultat de Ci=E8ncies
Campus = Montilivi
17071 Girona
Catalunya = (Spain)

tel
+34-972-418861
fax
+34-972-418356
e-mailmarcel.swart*udg.edu




= --Apple-Mail-10--722956899--