Felix Plasser

The eh_pop is fine. It's just that the input system expects the inputs as written. With using eh_pop=2 you should indeed see the print-out per atom

Regarding your question, which data are used to compute the ALPHA results: I am simply using the alpha-alpha excitations as printed out by Orca. If the excitation is strongly BETA dominated, then the ALPHA results are mostly numerical noise. So, you can ignore them.

Hi Leonardo Yes, if the summed results closely resemble the beta results, then in all likelyhood you have excitations predominantly in the beta spin space. You can see the details in the print-out *** ALPHA-spin results *** state dE(eV) f Om POS PR CT COH CTnt PRNTO Z_HE -------------------------------------------------------------------------------------------------------------- 1X 2.128735 0.502603 0.020917 1.041488 1.088814 0.082010 1.083492 0.070367 1.000000 1.084251 2X 2.642476 0.000002 0.033678...

Ok! We are going to update that at some point. But for now the easiest solution is to stick with Orca 6.0 (or whatever older version works)

Ok! We are going to update that at some point. But for now the easiest solution is to stick with Orca 6.0

Hi, I think Orca 6 works in principle. Maybe you can work your way up. * small RKS job in Orca 6 * small UKS job in Orca 6 * your big job in Orca 6 See where it breaks along the way

ok! If you do a TDA computation on an RKS reference, then the spin density is the same as the sum of electron density and hole density as computed by TheoDORE. And the electron and hole density are just the weighted sums over the NTOs. So, you would still be able to reconstruct the spin density if you really wanted it. But then my point is always: the individual electron and hole densities (or NTOs) apply to singlets and triplets, and they contain more information than the spin densities. So, there...

Sorry, spin-densities are not available here. It looks like these are calculations based on RKS. In this case it does not really make sense to compute spin-densities, anyway. The spin-densities for the singlets vanish. So, you'd only get some information about triplets. So, I would go for natural transition orbials or electron/hole densities consistently. Then you have some information about all types of states.