When F is involved, is it currently impossible to do TD-DFT calculations involving triplet energy operations?

Question

When F is involved, is it currently impossible to do TD-DFT calculations involving triplet energy operations?

yklee3333 opened this issue 10 months ago · comments

When I try to perform the TD-DFTB3 calculation for a molecule containing F, the following error appears.

RuntimeError: Triplet symmetry or Unrestricted TD-DFTB calculation requested, but some spin constants are unavailable.

It seems that the triplet calculation for molecules with F using the default value of the parameter is not possible. Are there any other options to handle this?

Thomas Weymuth · Answer 1 · Tue Sep 26 2023 15:31:34 GMT+0800 (China Standard Time)

Thanks for giving Sparrow a try! Maybe somebody reported an alternative parameter set which includes the missing constants. However, I'm not aware of any such set.