Author Topic: total dipole moment in egrad output  (Read 2160 times)

tmartin

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total dipole moment in egrad output
« on: October 07, 2014, 06:27:22 pm »
When performing an egrad calculation there's a summary including the dipole moment in the excited state:

Code: [Select]
==============================================================================
                           electrostatic moments
 ==============================================================================

              nuc           gs,e       ->  gs,tot          excit     ->  total
 ------------------------------------------------------------------------------
                       dipole moment
 ------------------------------------------------------------------------------
   x     -29.158609      28.029513      -1.129096       0.442606      -0.686490
   y      48.811850     -51.107534      -2.295684       0.567296      -1.728388
   z       0.000000       0.000000       0.000000       0.000000       0.000000

   | dipole moment | =     1.8597 a.u. =     4.7270 debye
  • How do I get the values denoted by `excit` ? They don't appear anywhere else in the output.
  • When I request several excited states, is the result referring to the last excited state?
  • How can I request the total dipole moment for a specific excited state in a TDDFT calculation?
« Last Edit: October 08, 2014, 04:43:25 pm by tmartin »

tmartin

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Re: total dipole moment in egrad output
« Reply #1 on: October 10, 2014, 11:25:12 am »
    • When I request several excited states, is the result referring to the last excited state? -> While $exopt is no set in control, the values refer to the last excited state, else they refer to the state determined by $exopt .
    • How can I request the total dipole moment for a specific excited state in a TDDFT calculation? s. prev. question