[molpro-user] MRCI iterations problem.
wangm9 at Cardiff.ac.uk
Wed Oct 31 10:54:40 GMT 2007
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.
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
> *** 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.
> Mingwei 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
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