Author Topic: calculating charges on excited state  (Read 4780 times)

sv

  • Newbie
  • *
  • Posts: 6
  • Karma: +0/-0
calculating charges on excited state
« on: April 11, 2008, 09:12:49 pm »
Hi all,
I have optimized excited state of a test molecule, ch2=ch2 (by RI-CC2)
I want to perform charge analysis of it at excited state surface.
I could do the charge analysis at the groud state using moloch tool.
I am not sure if $response can help with this in any way.
Does anyone know how can I do charge analysis on excited state?

many thanks,

SV

christof.haettig

  • Global Moderator
  • Sr. Member
  • *****
  • Posts: 258
  • Karma: +0/-0
    • Hattig's Group at the RUB
Re: calculating charges on excited state
« Reply #1 on: April 15, 2008, 04:40:56 pm »
One remark at the beginning: if you use moloch for the charge analysis you get SCF results, which cannot be compared with CC2 results for excited states (because you would mix effects from correlation and excitation).

If you want to analyze the density of the excited state, you can either do this together with the gradient calculation
for the last point of your optimization or after the optimization by calling ricc2 with the flag '-proper'. In both cases
you have to add to the control file the keywords described in the ' Keywords for wave function analysis and generation
of plotting data' section of the manual.

For excited states with CC2 a few options which require 'molecular orbitals', as e.g. mulliken population analysis,
are switched off (because there are no 'CC2 excited state MOs'). But all the options for plotting the density, NBO
analysis, and electrostatic moments are available.

Christof