Author Topic: differential density  (Read 5788 times)

arek1arek

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differential density
« 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

arek1arek

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Re: differential density
« Reply #1 on: March 27, 2008, 08:10:36 pm »
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