TURBOMOLE Users Forum

TURBOMOLE Modules => Escf and Egrad => Topic started by: martijn on March 02, 2011, 03:53:07 PM

Title: Electric field at specific points for excited states
Post by: martijn on March 02, 2011, 03:53:07 PM

Hi,

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,

Martijn

Title: Re: Electric field at specific points for excited states
Post by: uwe on April 12, 2011, 05:36:08 PM

Hi,

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

Where:

• 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 tf.xyz, and if the excited state density is used (by using the program egrad), it is called ef.xyz.

Uwe