Why does my chosen basis set for W crash (DFT)?

[Dan Zar]

Hello,
I am trying to optimize a molecule with the chemical formula C₆₀H₅₂O₁₈P₄S₄W₂.

I have tried using different Basis Sets on my input file but I keep getting the following error:

" Standard basis: Aug-CC-pV5Z (5D, 7F)
Atomic number out of range in CCPV5Z.
Error termination via Lnk1e in /sw/apps/gaussian/g09.a02/tintin/l301.exe at Sat Apr 30 02:56:57 2016."

This is what my last input file looked like, I am sending from the command line on INUX using Gaussian 09.

"#p iop(6/7=3) gfprint gfinput
# ub3lyp aug-cc-pV5Z
# opt"
I thought the basis set I chose works for orbitals filled up to 6d, 7f shells, which would include tungsten atoms.
Is the method ub3lyp not compatible with the basis set? Thanks a lot.

 

[eljose79]

Hello,

Thank you for reaching out with your question. It looks like you are running into an issue with the basis set you have chosen for your molecule. The Aug-CC-pV5Z basis set is indeed compatible with orbitals filled up to 6d and 7f shells, including tungsten atoms. However, it is possible that your molecule may have atoms with atomic numbers that are out of range for this basis set.

I suggest trying a different basis set, such as the 6-311++G** basis set, which is known to be compatible with a wider range of atomic numbers. You can also try using the Dunning correlation consistent basis sets, which are widely used for optimizing molecules.

Additionally, the method ub3lyp may not be the best choice for your molecule. It is always a good idea to try different methods and see which one gives the most accurate results for your specific molecule.

I hope this helps. Good luck with your optimization!