Author Topic: total density  (Read 3417 times)


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total density
« on: April 14, 2010, 05:04:34 pm »

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?
« Last Edit: April 15, 2010, 12:41:28 pm by muyajt »