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steabert / molpy

Molcas wavefunction assistent
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Spin densities? #4

Closed Jellby closed 8 years ago

Jellby commented 8 years ago

Can spin density orbitals be generated from the h5 file? Molcas generates SpdOrb files, but those have to be converted to something else for visualization.

Or, for converting Orb files to molden, since Orb files don't have basis set, could one combine two input files (like orbitals from *Orb, basis from h5 or molden)?

steabert commented 8 years ago

The rasscf.h5 file already contains the SPINDENSITY_MATRIX dataset, so it would be fairly easy to generate orbitals from that.

The second options is more complicated, and I don't know if it is worth it. I realize it might be useful (especially with old *Orb files) but the main reason I want to avoid it is that it becomes more cumbersome to guarantee file consistency.