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

In summary, it is suggested to try a different basis set, such as 6-311++G** or Dunning correlation consistent basis sets, and potentially explore different methods for optimizing your molecule.
  • #1
Dan Zar
9
0
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.
 
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  • #2


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!
 

1. Why is it important to choose the right basis set for my DFT calculations?

Choosing the correct basis set is crucial for accurate DFT calculations because it determines the quality of the wavefunction approximation. An inadequate basis set can lead to inaccurate results and errors in the interpretation of data.

2. How do I know if my chosen basis set is causing my DFT calculations to crash?

If your DFT calculations are repeatedly crashing or producing incorrect results, it is likely that the problem lies with your chosen basis set. You can confirm this by trying different basis sets and seeing if the issue persists.

3. What factors should I consider when selecting a basis set for my DFT calculations?

Some important factors to consider when choosing a basis set include the type of system being studied (e.g. atoms, molecules, solids), the level of accuracy required, and the computational resources available.

4. How can I determine which basis set is the most appropriate for my DFT calculations?

There are several methods for selecting a suitable basis set, including basis set convergence tests, benchmark calculations, and literature reviews. It is also helpful to consult with colleagues or experts in the field.

5. Can I use the same basis set for all my DFT calculations?

No, the most suitable basis set will depend on the specific system and properties being studied. It is important to carefully select a basis set for each individual DFT calculation in order to obtain accurate and reliable results.

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