[molpro-user] MCSCF problem with convergence

Benj FitzPatrick benjfitz at gmail.com
Wed Mar 27 20:33:45 GMT 2013

It looks as if the step parameter has not converged (0.18E-02) even though
the energy and orbital parameters have.
Benj FitzPatrick

On Wed, Mar 27, 2013 at 3:05 PM, Aris Mitropoulos <ametrop at yahoo.gr> wrote:

> Dear molpro users,
> During some runs of MCSCF, I have noticed that although convergence had
> been reached the program kept running until the max number of iterations
> was reached (see attached temp.dat file).  Does anyone know why this
> happens and how it can be stopped?  It seems to mess up the optimization
> that follows the run.
> Many thanks,
> A. Metropoulos
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