CCL:G: Physisorption and Density Functionals

[Sten Nilsson Lill <stenil ~ chalmers.se>]

 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.