total density

Started by muyajt, April 14, 2010, 05:04:34 PM

Previous topic - Next topic
Print
Go Down Pages1
User actions

muyajt

April 14, 2010, 05:04:34 PM Last Edit: April 15, 2010, 12:41:28 PM by muyajt
hello,

I did a single energy calculation (ROB3LYP/SVP) with a fractional occupation on the HOMO of an open shell with a large system on TURBOMOLE by running dscf.
I could not calculate the total density with the keyword $pointval dens. It seems that this $pointval dens does not work with fractional
open shell occupation. can someone know how to get (plot) the electron density of a such system?
jls
Print
Go Up Pages1
User actions