Hello,

I would like to run DFT calculations on Titanium Butoxide (TBOT) and TiO2 nanoparticles using Gaussian. Titanium being a transition metal, I was wondering which combination of the available functionals and basis sets in Gaussian would procure the best results for DFT calculations. Some of the existing literature have reported using a combination of B3LYP functional and 6-311+(2df,p), VDZ or VD(T)Z basis sets. A particular article has also claimed the meta-GGA functional M06-L to perform well for systems containing transition metals. Another literature has used the functionals GGA, hybrid-GGA, meta-GGA or meta-hybrid-GGA in combination with the mixed basis set 6–31+G** + LANL2DZ specifically for transition metals. However, it is still unclear as to which of these stated combinations would be most suitable, if at all.

Any suggestions in this regard will be highly appreciated. Thank you!

Arindam