Molcas Forum

Sihan Zhang

Member

Registered: 2025-05-15

Posts: 10

Read Multipole from RASSI.H5

Dear developers

I am writing a code to calculate the transition intensity with angular and polarize dependence. Before, I read the transition tensor from the output file, but only dipole transition vectors can be printed there. I find the the h5 files has the data like AO_MLTPL_XX etc. How can I calculate the transition tensor elements from the atomic basis integral. What are the keys I need to refer to, and how should I do the calculations?

Sihan