I am new here but is it possible to calculate transition dipole moment between two states of different symmetry? I am trying for a simple molecule H2.
At the moment wavefunctions with different symmetry are not supported in the same CI computation. You can always run in C1 symmetry and pick out the right roots from there.
Transition dipoles can be computed with the
Yes, I was searching for one with different symmetry.
Though how do I pick out the right roots exactly? Could you elucidate with an example?
Thanks a lot!
States of different symmetry are accessible in the EOM-CC codes. See test cases cc12, cc17, cc22, cc48, and cc55 for example inputs.
Yes, thank you, I found it!