[molpro-user] MCSCF problem with convergence

[Tatiana Korona]

You can play with various convergence thresholds, e.g.

gthresh,energy=SOME_VALUE

Tatiana

On Wed, 27 Mar 2013, Aris Mitropoulos 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
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)