Is extraction of dipole moments from real-time TDDFT a Python command?


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Forum Vet
4:06:44 PM PDT - Wed, May 20th 2015
Thanks a lot.
grep 'kickx' h2o.log
...
kickx 199.80000 ### Propagation finished ###

"python nw_rtparse.py -xdipole -px -tkickx h2o.log > x.dat" works.
I will try further.

...
  1. File 1
  2. ------
  3. Filename: "h2o.log"
  4. Number of data points: 999
  5. Time range: [0.0: 199.6]

  7. -----------------------------------------
  8. Time [au] dipole [au]
  9. -----------------------------------------

0.0000000000e+00     2.3000096268e-16
...