Author Topic: Calculating oscillator strengths for triplet excitations  (Read 6688 times)

mbeyhan

  • Newbie
  • *
  • Posts: 3
  • Karma: +0/-0
Calculating oscillator strengths for triplet excitations
« on: December 05, 2008, 11:15:29 AM »
I'm trying to calculate the oscillator strengths for triplet excitations and the program stops without accomplishing it. In the output file, I see "ONE-PHOTON ABSORPTION STRENGTHS" as the last written thing but there is no further data.
However, for singlet excitations everything goes smoothly. Any idea about this, is this a bug?

andreas

  • Newbie
  • *
  • Posts: 9
  • Karma: +0/-0
Re: Calculating oscillator strengths for triplet excitations
« Reply #1 on: December 10, 2008, 10:10:48 AM »
Sorry, but transition moments are only implemented for spin-conserving operators. For those, there are not any transition moments from a singlet ground state into a triplet excited state. Best wishes, andreas