CCL:G: Physisorption and Density Functionals

DFT with Grimme's dispersion correction works quite well.
See:
M. Swart, M. Solà 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.

===================================
dr. Marcel Swart

ICREA Research Professor at
Institut de Química Computacional
Universitat de Girona

Facultat de Ciències
Campus Montilivi
17071 Girona
Catalunya (Spain)

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