Author Topic: Electric field at specific points for excited states  (Read 6137 times)


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Electric field at specific points for excited states
« on: March 02, 2011, 03:53:07 PM »

Is there a way to get egrad to print out the electric field at a list of specific Cartesian points at the end of a calculation? This information would be really usefull to us for embedding calculations.

Thanks in advance,



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Re: Electric field at specific points for excited states
« Reply #1 on: April 12, 2011, 05:36:08 PM »

this is described in chapter 15.2.17 (pages 288ff) of the Turbomole 6.3 documentation. To get the electric field at certain points in a readable format, add:

$pointval fld fmt=xyz geo=point
0 0 0
0 0 1.2
0 1.2 -1.2

  • fld  -  switch on the calculation of the electric field (default is density if no other property is specified)
  • fmt=xyz  - the resulting output file will be very easy to read, just x,y,z coordinates, then the x,y,z component of the electric field and the last column contains the norm
  • geo=point - instead of plotting the values to a 3D grid this option will just evaluate the properties on the list of points given in the next line(s)
  • the lines below are just the points where the electric field will be evaluated at

If you run ridft (or ridft -proper) you will get the field calculated from the ground state density in the file, and if the excited state density is used (by using the program egrad), it is called