[molpro-user] problem regarding mrci

[Rajagopala Reddy seelam]

hai,
        I am trying to get the excited state energies of b5 cluster using mrci method with cas space (7,8).following is my input

!Distortion along normal mode N   2 by - 0.100 Q
 ***,coupling constants
 memory,300,m;
 basis = aug-cc-pvdz
 geomtyp = xyz
 geometry = {5,
 cartecian
  b       0.000000       0.000000       0.692984
  b      -0.002771       1.607144       0.509578
  b       0.005670       0.785356     
 -0.856070
  b      -0.005670      -0.785356      -0.856070
  b       0.002771      -1.607144       0.509578
 end}
 rhf,occ,7,5;open,1.2;wf,25,2,1,save,2130.3;
 multi;occ,9,8;closed,6,3;start,2130.3;wf,25,2,1;state,2;orbital,2141.2;
 wf,25,1,1;state,2;orbital,2142.2;
 mrci,occ,9,8;closed,6,3;start,2141.2;wf,25,2,1;state,2;maxiti=126;
 mrci,occ,9,8;closed,6,3;start,2142.2;wf,25,1,1;state,2;maxiti=126;

The first mrci calculation successfully completed.for the second mrci calculation it showing the following error message.


SETTING MAXITI         =       126.00000000

1PROGRAM * CI (Multireference internally contracted CI)    
 Authors: H.-J. Werner, P.J. Knowles, 1987



 ERROR EXIT
 CURRENT STACK:      CIINP  CIPRO  MAIN


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       72.87       600      500      700      960      900      950      970     1000     1100    
 1400
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T
                                         1410     1200     1210     1080     1600      129     1650    
 1300     1700     1380
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER     JKOP

              2       4        0.94       700     1000     2100    
 2142
                                         GEOM     BASIS     RHF     MCSCF

 PROGRAMS   *        TOTAL      MRCI      MRCI     MULTI   RHF-SCF       INT
 CPU TIMES  *     14282.34      0.00  14263.88     12.28      3.36      2.77
 REAL TIME  *     14464.38 SEC
 DISK USED  *         1.42
 GB
 **********************************************************************************************************************************

 GA ERROR termxy

 GA ERROR ^@^@^@^@
0:0:termxy:: 0
  0: ARMCI aborting 0 (0).
tmp = /home/smgr1/pdir//usr/local/lib/molpro-mpp-Linux-i686-i4-2002.6/molprop_2002_6_i4_p4_tcgmsg.exe.p
 Creating: host=galaxy.chem.uohyd.ernet.in, user=smgr1,
           file=/usr/local/lib/molpro-mpp-Linux-i686-i4-2002.6/molprop_2002_6_i4_p4_tcgmsg.exe,
 port=58754
                                                                                                                                                           

 I had some
 other problem with some distorted geometry of the above compound.Now it is memory problem.The following is my input.

!Distortion along normal mode N   1 by + 0.100 Q
 ***,coupling constants
 memory,300,m;
 basis = aug-cc-pvdz
 geomtyp = xyz
 geometry = {5,
 cartecian
  b       0.008160       0.000000       0.692984
  b      -0.004628       1.607144       0.509578
  b       0.000548       0.785356      -0.856070
 
 b       0.000548      -0.785356      -0.856070 
  b      -0.004628      -1.607144       0.509578
 end}    
 rhf,occ,8,5;open,1.2;wf,25,2,1,save,2130.3;
 multi;occ,10,7;closed,6,3;start,2130.3;wf,25,2,1;state,2;orbital,2141.2;
 wf,25,1,1;state,2;orbital,2142.2;
 mrci,occ,10,7;closed,6,3;start,2141.2;wf,25,2,1;state,2;maxiti=126;
 mrci,occ,10,7;closed,6,3;start,2142.2;wf,25,1,1;state,2;maxiti=126;

In this case first mrci command was successfully completed but the second mrci command showing the problem 
the following is the error message 


 SETTING MAXITI         =       126.00000000

1PROGRAM * CI (Multireference internally
 contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987



 ERROR EXIT
 CURRENT STACK:      CIINP  CIPRO  MAIN


 **********************************************************************************************************************************
 insufficient memory available - require           15  have            0
 the request was for real words

 ERROR EXIT
 CURRENT STACK:      CIINP  CIPRO  MAIN

 RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST

 EMERGENCY STOP

 GA ERROR termxy

 GA ERROR ^@^@^@^@
-1087843272(s):0:termxy:: 0
tmp =
 /home/smgr1/pdir//usr/local/lib/molpro-mpp-Linux-i686-i4-2002.6/molprop_2002_6_i4_p4_tcgmsg.exe.p
 Creating: host=galaxy.chem.uohyd.ernet.in, user=smgr1,
           file=/usr/local/lib/molpro-mpp-Linux-i686-i4-2002.6/molprop_2002_6_i4_p4_tcgmsg.exe, port=59070
"m01.out" 647L, 32235C                                                                                                   

I increased the memory
 from 300 to 500 but it showing that cannot allowcate such memory.Are these occuring from the system default.
One more doubt I am saving the Mcscf orbital into 2141.2 and 2142.2, but all orbitals are saved into 2142.2. 

Can anyone give the remedy for these problems.
                                                                                   Rajagopala Reddy.Seelam




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