CCL: Converge faliure in molpro

From: "chongwen zhou" <cwzhou2008 ~~ gmail.com>
Subject: CCL: Converge faliure in molpro
Date: Mon, 3 Nov 2008 13:34:01 -0500

 Sent to CCL by: "chongwen  zhou" [cwzhou2008^gmail.com]
 Dear all,
 I have used the molpro to calculate the single point energy. But it alway error
 terminated because of the converge failure. like the following:
  Molecular orbital dump at record        2100.2
  ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.
 DIPOLE MOMENTS         DIIS
     1      0.000D+00      0.000D+00      -385.02831695   2230.036254  60.203182
 -8.048619   0.000000    0
 ........
 ........
    40      0.142D-01      0.114D-02      -531.37600942   1618.657978  -4.578162
 -4.197611   0.000000    9
  ?APPARENTLY NO CONVERGENCE, EXIT AFTER THREE FURTHER ITERATIONS
    41      0.219D-01      0.111D-02      -531.37945850   1618.510077  -4.346976
 -4.332696   0.000000    9
 ........
 ........
  ITER.       NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1
 VAR(S)    VAR(P)  DIIS     TIME
    1    139.11293892    -1.75996564  -533.17759857    -1.75996564    -0.35035335
 0.72D+00  0.12D+03  0  0  3120.91
  UNREASONABLE NORM. CALCULATION STOPPED
 Can you tell me how can i overcome this problem?
 Thank you so much!