Posted by Martín Amoza on September 12, 2015 at 12:02:49:
Dear all,
I'm running a CASPT2 calculation and I don't know why in the first CASPT2 state there aren't changes in the energies after the first iteration. Obviously the calculation end due to a convergence problem.
The previous RASSCF calculation ends normally so I don't know where can be the error.
I leave here a copy of my input file:
>>COPY mn4.RunFile RUNFILE
>>COPY mn4.OneInt ONEINT
>>COPY JobIph_D JOBIPH
!ln -fs JobMix_D JOBMIX
&CASPT2 &END
Maxiter
300
Multistate = 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
End of input
Thank you very much!