TURBOMOLE Users Forum
TURBOMOLE Modules => Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools => Topic started by: arek1arek on March 25, 2008, 06:08:21 PM
-
Hi All,
The Turbomole manual mentions differential density (p.163). I am trying to figure out whether this is the same as a difference density, which is given as the difference between the single-electron density matrices of the excited state and that of the electronic ground state. Unfortunately, I could not even get the differential density on the grid in the gOpenMol format. I put $pointval in the control file and played around with the -proper option, but all I got was td.plt file, which is according to the manual a total density. Any help would be greatly appreciated.
Arek
-
Hi all,
I will respond to myself. The "-proper" option has to be specified with egrad. This way the ed.plt is generated which contains differential density.
Arek