[molpro-user] MRCI iterations problem.
mingwei6114 at gmail.com
Fri Oct 26 11:53:59 BST 2007
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-08VRMAX=
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
*** cigss paging coeffcnt vectors; symmetry=1 orb confs 1 50613
What does this mean? Would this affect the result?
Thank you for any reply.
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