Hi all,

I would like to visualize the difference in electron density between the ground and excited states of a molecule.

I performed a PECI calculation with VAMP, and repeated the calculation using the keyword root=n. From this I obtained two .sdf files, which include the density matrices of the ground and excited states. I then built a new .sdf file (based on the ground state one) where the density matrix was replaced by the difference between ground and exited state density matrices.

I thought that importing a density isosurface in Materials Studio 6.1 in a folder with the modified sdf file would lead to a density difference plot. This is not the case. The imported isosurface looks like the ground state one.

What is the problem with my approach? Is there another way to visualize the density difference in VAMP calculations?

Best regards,

Johannes