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--- exercises:2019_conexs_newcastle:ex2 [2019/09/11 13:48] – [Linear-response TDDFT for XAS in CP2K: the XAS_TDP method] abussy
+++ exercises:2019_conexs_newcastle:ex2 [2019/09/12 09:35] – [Checking the core donor states] abussy
@@ Line 252: / Line 252: @@
 Once the calculation is over, open ''part1_check.out'' and look for ''XAS_TDP''. This will lead you to the relevant part of the output file, in which you can check the quality of the donor MOs. **Remember**: for the theory to apply correctly, the donor states need to be local in space and of 1s character. Look at the ''overlap'' and ''charge'' indicators, are we good to proceed ?
-We are not, because the Aluminium atoms are equivalent under symmetry and the 2 lowest energy MOs will be arbitrary linear combinations of the 1s states. To get the needed donor state quality, uncomment the LOCALIZE keyword in the input file and rerun.
+**No**, we are not, because the Aluminium atoms are equivalent under symmetry and the 2 lowest energy MOs will be arbitrary linear combinations of the 1s states. To get the needed donor state quality, uncomment the LOCALIZE keyword in the input file and rerun.