Dear Researchers,
While both of 3-21G and LanL2DZ basis sets work on In (Indium), which one is more appropriate to be used when InCl3 is considered as a Lewis acid catalyst?
Many thanks,
Saeed
Dear Saeed,
in my opinion, none of these two basis sets is large enough to describe the electronic structure sufficiently. :(
One should use a polarized double or triple zeta basis sets in DFT studies and heavily polarized triple and quadruple basis sets for MP2 or CCSD(T) studies.
On
https://bse.pnl.gov/bse/portal
you can find for In the cc-pVXZ-PP basis set family from Peterson and co-workers and the def2-XZVP family from Ahlrichs and co-workers. These sould be more suitable for for purpose.
Cheers,
Arnim
Mr. Emamian,
Your question assumes that you have not basic knowledge about computational chemistry. So that, please pay attention to the following references (refs. 1,2), providing you important knowledge in order to conduct a sense quantum chemical analysis.
1. Computational Molecular Science, P. Schreiner, W. Allen, M. Orozco, P. Willett (Eds.), Vols 1 - 6 (pp. 1 - 3041), Wiley, Chichester, 2014.
2. Encyclopedia of Computational Chemistry, PvR Schleyer, N. Allinger, J. Gasteiger, P. Kollman, H. Schaefer III, P. Schreiner (Eds.), Vols. 1 - 5 (pp. 1 - 3375), Wiley, Chichester, 1998.
B. Ivanova,
If you think to have a sufficient knowledge about this matter, provide a reasonable response instead of introducing some references!
Mr. Emanian,
RG is a forum. It is not University. In this context nobody is not obligated to complete the lack of your education in quantum chemistry; to provide you resonable explanations, lecture notes, and so forth. Furthermore, the educational process itself in it largest part is associated with reading.
B. Ivanova,
I well know what is the nature of RG. I recommend you to correct your spoken language in a scientific forum. Anyway, I still am waiting to receive your helpful comments about the matter at least via some satisfying words if you think to have corresponding competence; otherwise, assessment about the knowledge of people must extremely be avoided.
Dear Saeedreza,
As Arnim says, these two basis set are, not only small, also they are obsolete "in terms that nowadays they are not used". On the other hand, I link here a page where you could find a large list of different basis sets available for Indium.
I suppose that, if you think in to use these kind of basis set, perhaps you have limited computational resources, for this reason I suggest you to pay attention to ECP basis sets instead of use full electron basis set. With the ECP you can achieve good accuracy with a very low computational cost. Also, you could use different basis set for the different atoms.
Other suggestion is to pay attention first to the method, and then, to the basis set. Method is always the critic point in description and the basis set always can be improved sacrificing computational-time and resources.
On the other hand, I would like to request understanding, taking into account that, nowadays, it is very extrange to see question about , i.e: 3-21g, STO-n, etc basis set because they are used as easy examples in many books or lessons.
I hope it helps you,
Best regards,
Joaquim Rius
https://bse.pnl.gov/bse/portal
- Badges
- Science topic