Restricted transition operators in a restriced active space calculation

asked by Kristjan Kunnus (2020/09/09 20:32)

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