Hi, I need to compute dipole moment derivatives using SF-TDDFT using Qchem 5.3. However, and although I have computed NAC and Dipole moments normally, I cannot find (maybe I am searching wrongly) how the transition dipole moments would be computed for, let’s say, two different geometries and states (ground state and excited state). Thank you again 1 post - 1 particip…

Hello I am trying to evaluate the coupling of two simple monoatomic ions for example Ne+ and Cl- forming Ne and Cl, in my case I would like to specify the Ne at a specific excited state like 2p5_3s or 2p5_3p. Is there a trick in qchem can do this kind of operation? Thank you! 1 post - 1 participant Read full topic

Dear All, I am doing AIFDEM calculations for a dimer. I realized that, if I have a large number of atoms for monomer 1, the program does not read monomer 2. When I reduced the number of atoms (of only monomer 1) to a certain limit, the program could read both monomers and run smoothly. When I reverse the case, it does not work, i.e. when I reduce the number of atoms of monomer 2 a…