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

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When F is involved, is it currently impossible to do TD-DFT calculations involving triplet energy operations? #23

Closed yklee3333 closed 11 months ago

yklee3333 commented 11 months ago

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?

weymutht commented 11 months ago

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.