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Chemistry Forums for Students => Physical Chemistry Forum => Topic started by: Altered State on September 30, 2015, 04:48:31 PM

Title: Gaussian - Basis set to perform calculations organometallic In compounds?
Post by: Altered State on September 30, 2015, 04:48:31 PM

Basically that. I'm just learning to do some calculations (I'm interested mainly in energies, geometry optimization and TS) with complexes which central atom is Indium, but as I try different basis sets, I keep getting that error saying that the atomic number is too high for my basis set. I tried most of the basis sets available for b3lyp for a compound consisting in just InCl3*2THF, but I will eventually exchange the three chlorides for three organic R chains, and maybe also the THF for other donor Lewis bases. What should be the best choice/es for my needs?
Thanks in advance