[molpro-user] MULTI maxiter

[Tim Wright]

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  

This message has been checked for viruses but the contents of an attachment
may still contain software viruses which could damage your computer system:
you are advised to perform your own checks. Email communications with the
University of Nottingham may be monitored as permitted by UK legislation.