TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: jfurness on March 09, 2018, 06:54:33 PM

Title: Plotting Orbital Kinetic Energy Density and Density Gradient
Post by: jfurness 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