<= /div>

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 gauss= ian and Turbomole.

if you have any suggestions, please let me kno= w and

i thank you all in advance.

Best regards,

SBK

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

--0016e6434bd64e9ead04a0051578-- From owner-chemistry@ccl.net Sun Apr 3 12:26:00 2011 From: "Arne Dieckmann adieckma[]googlemail.com" To: CCL Subject: CCL:G: Physisorption and Density Functionals Message-Id: <-44273-110403120721-369-X9knLBMk2/AS8YmuSFjSVQ:server.ccl.net> X-Original-From: Arne Dieckmann Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Sun, 3 Apr 2011 18:07:04 +0200 Mime-Version: 1.0 (Apple Message framework v1084) 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 ----------------------- Dr. Arne Dieckmann Bioorganic Chemistry (Room: NC 2/125) Ruhr-University Bochum Universitätsstraße 150 44780 Bochum, Germany phone: +49 234 3224216 email: adieckma . googlemail.com http://www.ruhr-uni-bochum.de/oc1/mitarbeiter/Arne-Dieckmann.html 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. 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-mail

marcel.swart*icrea.cat

marcel.swart*udg.edu

http://www.marcelswart.eu

= --Apple-Mail-10--722956899-- From owner-chemistry@ccl.net Sun Apr 3 15:21:01 2011 From: "Sten Nilsson Lill stenil-*-chalmers.se" To: CCL Subject: CCL:G: Physisorption and Density Functionals Message-Id: <-44275-110403151932-7645-wWkWeZORACMkKWilqg8T0g[]server.ccl.net> X-Original-From: Sten Nilsson Lill Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 3 Apr 2011 21:19:21 +0200 MIME-Version: 1.0 Sent to CCL by: Sten Nilsson Lill [stenil_-_chalmers.se] Dear Sanjay, if you also want to optimize your structure using a dispersion-corrected DFT-method you could try DiLabio's approach, available e.g. via Gaussian. See for example: http://pubs.acs.org/doi/abs/10.1021/jp806162t http://pubs.acs.org/doi/pdfplus/10.1021/jp903995e Hope that helps, Sten Ph.D. Sten Nilsson Lill Dep. of Chemistry University of Gothenburg SE-412 96 Gothenburg, Sweden e-mail: stenil[#]chem.gu.se Phone: +46-31 786 9103 Fax: +46-31-772 3840 ________________________________________ > From: owner-chemistry+stenil==chem.gu.se[#]ccl.net [owner-chemistry+stenil==chem.gu.se[#]ccl.net] On Behalf Of Sanjay Bharathwaj computationalchemist#%#gmail.com [owner-chemistry[#]ccl.net] Sent: Sunday, April 03, 2011 5:13 PM To: Nilsson Lill, Sten Subject: CCL:G: Physisorption and Density Functionals 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. From owner-chemistry@ccl.net Sun Apr 3 16:34:00 2011 From: "Tapas Kar tapas.kar-$-usu.edu" To: CCL Subject: CCL:G: Physisorption and Density Functionals Message-Id: <-44276-110403163224-16950-mta4TMFUauJ51jdRZ5kuIw__server.ccl.net> X-Original-From: Tapas Kar Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_ACE92244E11AF041B3028F75DA7B54E33A8AB681mb01aggiesusued_" Date: Sun, 3 Apr 2011 20:33:42 +0000 MIME-Version: 1.0 Sent to CCL by: Tapas Kar [tapas.kar:usu.edu] --_000_ACE92244E11AF041B3028F75DA7B54E33A8AB681mb01aggiesusued_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hello Sanjay, For weak interaction, such as physisorption, electron correlation methods l= ike MP2 is good for geometry optimization, and then CCSD(T) method for energies at MP2 opt geometry. For basis set start w= ith aug-cc-pvDZ and then aug-cc-pvTZ/pvQZ type basis functions. Best wishes Tapas > From: owner-chemistry+tapas.kar=3D=3Dusu.edu===ccl.net [mailto:owner-chemistr= y+tapas.kar=3D=3Dusu.edu===ccl.net] On Behalf Of Sanjay Bharathwaj computatio= nalchemist#%#gmail.com Sent: Sunday, April 03, 2011 9:13 AM To: Tapas Kar Subject: CCL:G: Physisorption and Density Functionals 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. --_000_ACE92244E11AF041B3028F75DA7B54E33A8AB681mb01aggiesusued_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hello Sanjay,

For weak interaction, such as physisorp= tion, electron correlation methods like MP2 is good for geometry optimizati= on, and

then CCSD(T) method for energies at MP2= opt geometry. For basis set start with aug-cc-pvDZ and then aug-cc-pvTZ/pv= QZ type basis functions.

Best wishes

Tapas

From: owner-ch= emistry+tapas.kar=3D=3Dusu.edu===ccl.net [mailto:owner-chemistry+tapa= s.kar=3D=3Dusu.edu===ccl.net] On Behalf Of Sanjay Bharathwaj computationalchemist#%#gmail.com
Sent: Sunday, April 03, 2011 9:13 AM
To: Tapas Kar
Subject: CCL:G: Physisorption and Density Functionals

Dear Colleagues,

I have a system of hydrocarbon, which forms dimer th= rough

weak bonds. (Physisorption).

I am interested in studying the electronic structure= of this

dimer, and wish to know which functional and level o= f theory

do good for these systems.

I have access to gaussian and Turbomole.<= /p>

if you have any suggestions, please let me know and<= o:p>

i thank you all in advance.

Best regards,

SBK

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

--_000_ACE92244E11AF041B3028F75DA7B54E33A8AB681mb01aggiesusued_--