#10 Density differences

[Georgina Shillito]

I would like to use luscus to visualise density differences from RASSCF molcas calculations. I have a test molden file (RASSCF calculation on benzene) where I included &GRID_IT ALL in the input file.

This generated a .lus file which I can open in luscus (windows version) in which I can see the molecular orbitals. However in the calculation tab under density - difference - it is unclear how to calculate the density/how to specify which roots/orbitals I wish to look at the density difference of. Should I be specifying this within the &GRID_IT section?

I also tried to read the benzene.rasscf.molden file (or other file.rasscf.molden files from my previous tests) and use the automatic extension converter to a .lus file, but the generated .lus file is always empty and it therefore fails to open.

Many thanks for your help! :)