TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: mbeyhan on December 05, 2008, 11:15:29 AM

Title: Calculating oscillator strengths for triplet excitations
Post by: mbeyhan 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?

Title: Re: Calculating oscillator strengths for triplet excitations
Post by: andreas 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