Molden files with too many orbitals
Theoretical Density, Orbital Relaxation and Exciton analysis
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#42 Molden files with too many orbitals
When doing a transition density analysis, if I set min_occ to 0.0, 2N NTOs are generated (N=number of basis functions) and written to the molden file. It turns out Molden doesn't like that. There could be a warning, or the NTOs could be written as "alpha" and "beta" orbitals, or two files could be generated
You can set alphabeta=True, then they are written out as alpha and beta orbitals. I do not know which way it is less confusing.
Or you can use extract_molden.py to separate the electron and hole parts.