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!

- Re: CASPT2 convergence problem
**Steven Vancoillie***08:48:49 9/14/15*(3)- Re: CASPT2 convergence problem
**Martín Amoza***11:06:35 9/16/15*(2)- Re: CASPT2 convergence problem
**Steven Vancoillie***08:25:36 9/18/15*(1)- Re: CASPT2 convergence problem
**Philips Kumar Rai***06:47:01 8/06/21*(0)

- Re: CASPT2 convergence problem

- Re: CASPT2 convergence problem

- Re: CASPT2 convergence problem