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#1 2025-09-10 08:18:53
- chburger
- Member
- Registered: 2016-01-03
- Posts: 6
CHEMPS2 natural orbitals and occupation
I observe substantial differences in the natural Chemps2 and pseudonatural occupations (Molcas) and the rasscf.h5 file seems to correspond to the Molcas data. Is there a way to visualize/analyze the active space of Chemps2?
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