[molpro-user] MRCI iterations problem.

[Manhui Wang]

Hi Mingwei,
     It prints paging information for CIGSS. You can control this output
by specifying  GSS=? in print options (see manual 21.5 Print options
PRINT,code1=value,code2=value,. . .). I don't think it will affect the
result if it has converged in max iterations.

Yours,
Manhui


Wang Mingwei wrote:
> Hi everyone,
>  
> I'm doing a MRCI calculation. When the maximum number
> of iterations belonging to MAXITER card is default, I encounter the
> following erroneous message:
>  
>  NO CONVERGENCE IN REFERENCE CI AFTER 50 ITERATIONS. DEMAX=  0.31D-08
> VRMAX=  0.88D-09
>  PLEASE INCREASE MAXITI AND RETRY!
>  
> In later calculation I add the MAXITER card in the input file, in which
> I specify maxit=100 & maxiti=100. Now, the MRCI calculation is carrying
> out the 3rd iteration. But such following information occurs between two
> iterations:
>  
>  *** Paging in CIGSS; Available=********     USED=********
>  *** cigss paging residual vectors; symmetry=1     orb confs     1
> 50612     buffer length********
>  *** cigss paging coeffcnt vectors; symmetry=1     orb confs     1
> 50613     buffer length********
>  
> What does this mean? Would this affect the result?
>  
> Thank you for any reply.
>  
> yours,
> Mingwei Wang

-- 
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Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637
E-mail: wangm9 at cardiff.ac.uk