Molcas Forum

liujie2022

Member

Registered: 2022-08-30

Posts: 15

On keyword J-VAlue and OMEGa.

Dear molcas developers:

  The keyword J-VAlue in the RASSI module controls that The output lines with energy for each spin-orbit state will be annotated with the approximate J and Omega quantum numbers. Is the Omega quantum number the projection value of J along the z axis? If it is, why the two spin-orbit state with a definite J have the same projection values M_J rather than two opposite value +M_J and -M_J. I am confused this point.

  At the ouput lines for each spin-orbit state in the RASSI calculation, is the J values computed by the expection value of the \hat{J} operator?

  Would you please give me a hand for these problems? Thank you in advance.

Best regard
Jie Liu

Last edited by liujie2022 (2023-11-12 02:52:32)