April 29, 2024, 11:41:12 AM
Forum Rules: Read This Before Posting


Topic: Gaussian - Basis set to perform calculations organometallic In compounds?  (Read 1870 times)

0 Members and 1 Guest are viewing this topic.

Offline Altered State

  • Full Member
  • ****
  • Posts: 270
  • Mole Snacks: +24/-4
  • Gender: Male
    • Chemistry Hall
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

Sponsored Links