TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: pietd0 on September 01, 2014, 07:56:38 PM

Title: Dipole moment of Excited States with CC2
Post by: pietd0 on September 01, 2014, 07:56:38 PM

Hello
I performed a calculation with ricc2 to get the transition dipole moments between excited states. Therefore it should be possible to get the dipole moments of excited states as well, but I can't find them. Do I have to write a special command for the dipole moments of excited states in the control file under the $excitation card? 

Best regards

Title: Re: Dipole moment of Excited States with CC2
Post by: Arnim on September 02, 2014, 09:56:14 AM

Hi there!

You would need to perform a gradient calculation for this. The relaxed dipole moments are printed out by default when you run a geometry optimization in the excited state, e.g. with such keywords:
$ricc2
  cc2
  geoopt model=cc2       state=(a 1)
$excitations
  irrep=a nexc=1

Or a minimal input for single point runs can look like this:
$ricc2
  cc2
$excitations
  irrep=a nexc=1
  xgrad states=(a 1)

Cheers,

Arnim