I am a new user of the Dalton program and I am trying to get some single-single excited states using the CCSDR(3) method. According to some references (CAMB3LYP, SCS-CC2 and CASPT2) the excitation energies I am looking for should be around 8-10 eV. My problem is that I searched up to 10 excited states and still can not find them and if I increase the number of requested states I got this error:
I will put some output files of my calculations attached to this post. Any help would be appreciated*** CCEQ_SOL-MAXIMUM DIMENSION OF REDUCED EQUATIONS 200 REACHED.
ALL SOLUTION VECTORS NOT CONVERGED
output files: (symmetry Cs)
output_try3 (requested states 8 8, working fine)
output_try6 (requested states 10 0, working fine)
output_try7 (requested states 12 0, error)
I also tried requesting 20 20, but I got an error. I can not find that output.