I have a problem running ADC2 excitation spectrum in Orca 5.0.3. The job finishes successfully, but the output contains no uv-vis spectrum. I use a typical input like
! KDIIS NOSOSCF ADC2 def2-SVP def2-SVP/C TightSCF
%mdci
nroots 6
end
Please, help me!
Adriano Pierini
In the manual you can read:
«At present, the ADC2 module is able to perform excited, ionized and electron attached state calculations, only for closed-shell systems. No open-shell version of the ADC2 is currently available.»
So your calculation stops right after the CC part. An possible alternative may be to use STEOM-CCSD, which is implemented for unrestricted WFs.
0 votes
0 thanks
- Badges
- Science topic
- Similar topics
- Filing
More Andrey А. Buglak's questions See All
Similar questions and discussions