[molpro-user] mrci

[Bauschlicher, Charles W. (ARC-TS)]

I commonly set max iterations in mrci at 199.  I had a calculation that was almost converged after 199, so I put it back in with maximum iterations set to
299.  The calculation fails after 200 iterations.  Is there some limit that can be changed?


 FILE 1 RECORD    1500 OFFSET=          0. NOT FOUND

 Records on file 1

 IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT   PREV   PARENT  MPP_STATE
   1     500  VAR          4096.   102002.         df          0      0      0      1
   2     700  GEOM       106098.    23316.         df          0      0      0      1
   3     610  BASINP     129414.     8192.         df          0      0      0      1
   4     900  SYMINP     137606.     1267.         df          0      0      0      1
   5     950  ZMAT       138873.       88.         df          0      0      0      1
   6     970  AOBASIS    138961.     1432.         df          0      0      0      1
   7    1000  BASIS      140393.     7098.         df          0      0      0      1
   8     129  P2S        147491.     1588.         df          0      0      0      1
   9     960  ABASIS     149079.      787.         df          0      0      0      1
  10    1100  S          149866.     9240.         df          0      0      0      1
  11    1400  T          159106.     9240.         df          0      0      0      1
  12    1410  V          168346.     9240.         df          0      0      0      1
  13    1200  H0         177586.     9240.         df          0      0      0      1
  14    1210  H01        186826.     9240.         df          0      0      0      1
  15    1080  AOSYM      196066.      266.         df          0      0      0      1
  16    1600  SMH        196332.     9238.         df          0      0      0      1
  17    1650  MOLCAS     205570.   138876.         df          0      0      0      1
  18    1700  OPER       344446.    27754.         df          0      0      0      1
  19    1380  JKOP       372200.  1747856.         df          0      0      0      1

 ? Error
 ? Record not found
 ? The problem occurs in readm

 GLOBAL ERROR fehler on processor   0
    0: fehler 0 (0).
    0: In mpi_utils.c [MPIGA_Error]: now exiting...
    1: fehler 0 (0).
    1: In mpi_utils.c [MPIGA_Error]: now exiting...
    2: fehler 0 (0).
    2: In mpi_utils.c [MPIGA_Error]: now exiting...
    3: fehler 0 (0).
    3: In mpi_utils.c [MPIGA_Error]: now exiting...
    4: fehler 0 (0).
    4: In mpi_utils.c [MPIGA_Error]: now exiting...
    5: fehler 0 (0).
    6: fehler 0 (0).
    6: In mpi_utils.c [MPIGA_Error]: now exiting...
    5: In mpi_utils.c [MPIGA_Error]: now exiting...
--------------------------------------------------------------------------
WARNING: A process refused to die despite all the efforts!
This process may still be running and/or consuming resources.

Host: compute-3-21
PID:  1761

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