Convergence Error

Geometry Optimization
1

I get the following error:

psi4.driver.p4util.exceptions.OptimizationConvergenceError: Could not converge geometry optimization in 3 iterations.

    core.set_global_option("REFERENCE", "rks")
    core.set_global_option("S_TOLERANCE", 1e-9)
    set_num_threads(60)
    mol.update_geometry()
    mol.symmetrize(1e-3)
--> optimize('b3lyp')
    mol.print_out()
    print_variables()

I have no idea why it’s stopping at this point.

Look forward to your thoughts.

thanks,

Scott

2

Please follow the guidelines for posting topics. Without an input file, we cannot possibly help you. Having the output, or at least a Psi4 version number, would make it easier.

3

Thanks for following up.

The error I was getting was:

TORS::compute_val: unable to compute torsion value

To gain some more insight, I did go back and review older posts and came across:

In short, they had a similar error that may have resulted from dealing with a planar structure.

My solution ultimately was to step back on the basis set (even further) and work my way up to my desired level (B3LYP-D3BJ; aug-cc-pVTZ).

This did solve my issue.

4

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