[molpro-user] Analysis of CAS failure through microiterations

[pauli]

Hi Molpro-Users,   I study  the MULTI output with microiterations for the first time.  I've been having big trouble with a CASSCF failure, and I'm trying to determine the cause.  However, the microiteration output is extensive and I'm not sure what I'm looking for.  Is there anyone on the list with the expertise to tell me what might be going wrong?    I've noticed that  the last CI change is too large.And I can't understand the cause of the reason.Is the phenomenon normal?Can someone with more expertise change some parameter to avoid the phenomenon?Cheers,-tao ** WVFN ****  START OF ITERATION  1 AT TIME     0.01

 Entering internal optimisation at time     6.81

            Time  Orb. grad.   Orb. change   CI gradient    CI change         Energy      DIIS

   0      6.81                                                                                   -1456.22917894  -1456.22705228
                                                                                                     -1456.19967096  -1456.18827965
                                                                                                      -1456.13849678  -1456.12249348

                                                                                                       -1456.11711569
   1      6.81                                0.11016108   10.05457666  -1456.27849077  -1456.23561753
                                                                                                 -1456.23340124  -1456.22586093
                                                                                                 -1456.19771684  -1456.16204526

                                                                                                    -1456.12827209
   2      6.81                                0.00271933   10.08802238  -1456.28666730  -1456.23563296
                                                                                                -1456.23512542  -1456.22599410
                                                                                                -1456.20244014  -1456.16352086

                                                                                                     -1456.12853812
   3      6.82                                0.00006591   10.08809625  -1456.28666730  -1456.23563319
                                                                                               -1456.23513074  -1456.22599410
                                                                                               -1456.20244014  -1456.16353285

                                                                                                -1456.12853812
   4      6.82                               66.59979096   22.08814110  -1502.77665981  -1456.27895256
                                                                                                 -1456.23546906  -1456.23464289
                                                                                                -1456.22554823  -1456.17226538

                                                                                                -1456.16317647


















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