Molcas Forum

cool@sm

Member

Registered: 2022-02-04

Posts: 2

Plotting Dyson orbitals from RASSI

Dear All,

I have performed a spin-orbit Dyson orbital calculation using the Dyson and DYSE keywords. However, I am unable to understand the generated orbital files for SF and SO states. What is the difference between molden and Dysorb files? What are the Real and Imag files about ?  How to plot them all? I did not find much information on the manual. Any help regarding this will be greatly appreciated. A little details on this topic is also welcome.

Thanks,
Soumitra

Last edited by cool@sm (2023-12-15 11:14:41)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Plotting Dyson orbitals from RASSI

I guess orbitals for SO states are complex, so they have real and imaginary components. Molden and DysOrb files should have the same information, but in different formats. You can visualize Molden files with many programs (including Molden itself and Pegamoid), you can visualize DysOrb files with Pegamoid (if you load an h5 file first, with the same geometry and basis set).