[molpro-user] MULTI maxiter

Andy May MayAJ1 at cardiff.ac.uk
Wed Mar 24 11:33:10 GMT 2010

The summary of discussions about this problem, is that for versions of
Molpro which demonstrate the problem one can run multiple MULTI
calculations, each will start off where the previous one began.

For Molpro 2009.1, the specific example which generated this thread
actually converges within 40 iterations, but also the maxiter option
appears to be working too.

Best wishes,


On 23/03/10 14:16, Tim Wright wrote:
> Hi,
> I want change the maximum number of iterations in the MULTI code as the
> calculation I am running is nicely converging, but not converged after
> 40 cycles. I have specified maxiter=100, but the program does not appear
> to want to go past 40. It is a little frustrating, as it is clearly
> converging!
> Any hints? (I have tried Maxit and Maxiter).
> {multi;
>  closed,2;
>  occ,11;
>  wf,13,1,1; state,4;
>  canonical,ci;
>  maxiter,100}
> Thanks,
> Tim
> __________________________________________
> Timothy G. Wright
> Professor of Physical and Theoretical Chemistry,
> School of Chemistry,
> University Park,
> University of Nottingham,
> NG7 2RD
> UK
> +44 115 84 67076
> Tim.Wright at nottingham.ac.uk
> www.nottingham.ac.uk/~pczsocar  
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