[molpro-user] MCSCF problem with convergence

Tatiana Korona tania at tiger.chem.uw.edu.pl
Wed Mar 27 20:27:35 GMT 2013

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



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)

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