[molpro-user] ?Error: RHF not converged. This error exit can be avoided using the IGNORE_ERROR option on the ORBITAL directive

Gerald Knizia knizia at theochem.uni-stuttgart.de
Tue Feb 14 23:24:59 GMT 2012

On Mon, 2012-02-13 at 07:57 -0800, Vera Cathrine wrote:
> I am sorry to send this email again and thank you very much for your
> kind Emails. As you see in attached out file after nice workaround
> proposed by Gerald  to define the Cartesian basis set for metal I am
> still having RHF convergence problem in this calculation.
> I would appreciate if anybody could help me to solve this error.

The essential part of the calculation is unfortunately missing in your
output, so it is hard to say what is going wrong. The input you provide
actually works for me (runs through without problems) on the current
development version of Molpro. But we did change the RHF program

One thing you can try is to run hf with stabilizing level shifts as
additional options:

  {rhf; shift, -1.0, -0.5;}

these solve many convergence problems.
Gerald Knizia

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