I want to calculate the BSSE (basis set superposition error) for a ternary system.
How do I calculate the BSSE using Gaussian counter poise for this system?
Also, what method was applied by gaussian software for calculations of BSSE in N-body complexes. In the literature there are several ways of BSSE removing for the N-body systems (e.g. see: Chem. Phys. Lett., 380 (2003) 654).
Mr. Rad,
Please pay attention to this link:
http://gaussian.com/counterpoise/
Hi Omid Rezvani Rad,
Follow the video tutorial to compute the basis set superposition error (BSSE) calculations using Gaussian program
https://youtu.be/T8dau6kfUiI
Find the literature references
- https://doi.org/10.1080/00268977000101561
- https://doi.org/10.1063/1.472902
Related RG's post & some useful links
http://bit.ly/2scQgcO | http://bit.ly/2teO5Vo | http://bit.ly/2tepxf5
Hope this HELPs
HAPPY Research
-Mani
Dear Omid
For medium-larger systems you can also use the geometrical counterpoise correction, which is parametrized for standart methods and it is low-time consuming when several fragments are present.
http://wwwtc.thch.uni-bonn.de/
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