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+====== Restricted transition operators in a restriced active space calculation ======
+;;#
+asked by [[mailto:kristjan.kunnus@gmail.com|Kristjan Kunnus]] (2020/09/09 20:32)
+;;#
+== ==
+<WRAP center box 100%>
+Dear All,
+I have been trying to calculate partial excitation spectra using restrictions on transition operators in a ligand field calculation where I'm also restricting the number of ligand excitations. However I find that, I get identical results if I do for example:
+T2p3d_d6.Restrictions  = {NF, NB, {'000000 1111111111 0000000000', 6, 6}}
+T2p3d_d7.Restrictions  = {NF, NB, {'000000 1111111111 0000000000', 7, 7}}
+XAS_d6 = CreateSpectra(H_f, T2p3d_d6, Psi_i, {{'restrictions', LigandRestrictions}})
+XAS_d7 = CreateSpectra(H_f, T2p3d_d7, Psi_i, {{'restrictions', LigandRestrictions}})
+XAS_d6 and XAS_d7 are identical, which is not the result I'm aiming for. I have been trying out different ways to define the restrictions without success so far. How to define restrictions of a transition operator in a calculations where I also want to restrict the active space?
+Best regards,
+Kristjan
+</WRAP>
+~~DISCUSSION|Answers~~