CCL:G: Physisorption and Density Functionals
- From: Sten Nilsson Lill <stenil ~ chalmers.se>
- Subject: CCL:G: Physisorption and Density Functionals
- Date: Sun, 3 Apr 2011 21:19:21 +0200
Sent to CCL by: Sten Nilsson Lill [stenil_-_chalmers.se]
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:
Hope that helps,
Ph.D. Sten Nilsson Lill
Dep. of Chemistry
University of Gothenburg
SE-412 96 Gothenburg, Sweden
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
Sent: Sunday, April 03, 2011 5:13 PM
To: Nilsson Lill, Sten
Subject: CCL:G: Physisorption and Density Functionals
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.
Dr. Sanjay Bharathwaj Kumar,
Dharmendra Institute of Technology,