Molcas Forum

liujie2022

Member

Registered: 2022-08-30

Posts: 15

Decompasition of wave functions in SINGLE_ANISO

Dear mocals developers:
  I want to calculate the decomposition of the RASSI wave functions in the SINGLE_ANISO module for the complex containing a actinide (An) ion such as a U ion. However, i find it always characterizes the J=9/2 multiplet as the lowest atomic multiplet. If i want to set the J=4 multiplet as the lowest one, is there a keyword to realize that? Thank you in advance.