TURBOMOLE Users Forum

TURBOMOLE Modules => Escf and Egrad => Topic started by: tmartin on October 07, 2014, 06:27:22 PM

Title: total dipole moment in egrad output
Post by: tmartin 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?

Title: Re: total dipole moment in egrad output
Post by: tmartin on October 10, 2014, 11:25:12 AM

Quote from: tmartin on October 07, 2014, 06:27:22 PM

• 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