Dear Members,
I am trying to optimize for triplet state of organometallic molecule in solvent but encounter convergence problems I didnot know how to solve. The optimization energy keeps oscillating and then terminated with l999 error due to out of step numbers. I tried almost everything like resubmit the output file, or scf=vshift, scf=conver=5, I also reduce maxstep but it didnt work. There are a vast amount of articles that optimize these systems in the solvent but none of the information of input file is out. Is there any idea how to overcome this problem? thank you
Mr. Nguyen,
Iop(5/13=1) and frequency analysis per selected set of points as shown in your figures.
You can try ADMP and BOMD computing the optimized structure, in addition. Then there is needed frequency analysis at the stable state as well as - at the minimum of the total energy in the former case and at the minimum of the potential energy in the latter one.
It is worthy to try first a single point and check the spin and orbitals are they perfect for triplet state? If everything is fine then take the lowest energy geometry from your earlier run and try opt=calcfc option. If this is also not help try different basis set for pt.
You need to make a little change in your input structure right at the region where the oscillation occurs during the optimization procedure. It may be a dihedral angle or torsion strain.
Good luck
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