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#1 2025-07-30 07:55:30
- Sihan Zhang
- Member
- Registered: 2025-05-15
- Posts: 7
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
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