atomic electron density

Started by dinos, February 15, 2007, 07:04:07 PM

Previous topic - Next topic

dinos

Is it possible with turbomole to calculate the superposition of atomic charge densities of a given structure?

turbomaster

Hi,

No, I don't know anything about such option. Perhaps in the future we will add an option
to start SCF from a superposition of atomic densities. Its on a "to do" list ...