Author Topic: Plotting Orbital Kinetic Energy Density and Density Gradient  (Read 614 times)

jfurness

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Plotting Orbital Kinetic Energy Density and Density Gradient
« on: March 09, 2018, 06:54:33 pm »
I'm looking to print some quantities relevant to meta-GGA functionals to a plotting grid for analysis outside of TURBOMOLE.

The manual informs me I can plot the radial density of an atom at the origin using:

Code: [Select]
$pointval geo=line
   dens
   grid1 vector 0 0 1 range 0,10 points 1000
   origin 0 0 0

The manual does not seem to detail a keyword for plotting the analytical gradient of the density, or the orbital kinetic energy density in a similar way.

Does such a function exist?

Many thanks,
James