<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><div id="yiv1106970811"><div id="yiv542878479">hai,<br>        I am trying to get the excited state energies of b5 cluster using mrci method with cas space (7,8).following is my input<br><br>!Distortion along normal mode N   2 by - 0.100 Q<br> ***,coupling constants<br> memory,300,m;<br> basis = aug-cc-pvdz<br> geomtyp = xyz<br> geometry = {5,<br> cartecian<br>  b       0.000000       0.000000       0.692984<br>  b      -0.002771       1.607144       0.509578<br>  b       0.005670       0.785356     
 -0.856070<br>  b      -0.005670      -0.785356      -0.856070<br>  b       0.002771      -1.607144       0.509578<br> end}<br> rhf,occ,7,5;open,1.2;wf,25,2,1,save,2130.3;<br> multi;occ,9,8;closed,6,3;start,2130.3;wf,25,2,1;state,2;orbital,2141.2;<br> wf,25,1,1;state,2;orbital,2142.2;<br> mrci,occ,9,8;closed,6,3;start,2141.2;wf,25,2,1;state,2;maxiti=126;<br> mrci,occ,9,8;closed,6,3;start,2142.2;wf,25,1,1;state,2;maxiti=126;<br><br>The first mrci calculation successfully completed.for the second mrci calculation it showing the following error message.<br><br><br>SETTING MAXITI         =       126.00000000<br><br>1PROGRAM * CI (Multireference internally contracted CI)    
 Authors: H.-J. Werner, P.J. Knowles, 1987<br><br><br><br> ERROR EXIT<br> CURRENT STACK:      CIINP  CIPRO  MAIN<br><br><br> **********************************************************************************************************************************<br> DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES<br>              1      20       72.87       600      500      700      960      900      950      970     1000     1100    
 1400<br>                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T<br>                                         1410     1200     1210     1080     1600      129     1650    
 1300     1700     1380<br>                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER     JKOP<br><br>              2       4        0.94       700     1000     2100    
 2142<br>                                         GEOM     BASIS     RHF     MCSCF<br><br> PROGRAMS   *        TOTAL      MRCI      MRCI     MULTI   RHF-SCF       INT<br> CPU TIMES  *     14282.34      0.00  14263.88     12.28      3.36      2.77<br> REAL TIME  *     14464.38 SEC<br> DISK USED  *         1.42
 GB<br> **********************************************************************************************************************************<br><br> GA ERROR termxy<br><br> GA ERROR ^@^@^@^@<br>0:0:termxy:: 0<br>  0: ARMCI aborting 0 (0).<br>tmp = /home/smgr1/pdir//usr/local/lib/molpro-mpp-Linux-i686-i4-2002.6/molprop_2002_6_i4_p4_tcgmsg.exe.p<br> Creating: host=galaxy.chem.uohyd.ernet.in, user=smgr1,<br>           file=/usr/local/lib/molpro-mpp-Linux-i686-i4-2002.6/molprop_2002_6_i4_p4_tcgmsg.exe,
 port=58754<br>                                                                                                                                                           <br><br> I had some
 other problem with some distorted geometry of the above compound.Now it is memory problem.The following is my input.<br><br>!Distortion along normal mode N   1 by + 0.100 Q<br> ***,coupling constants<br> memory,300,m;<br> basis = aug-cc-pvdz<br> geomtyp = xyz<br> geometry = {5,<br> cartecian<br>  b       0.008160       0.000000       0.692984<br>  b      -0.004628       1.607144       0.509578<br>  b       0.000548       0.785356      -0.856070<br> 
 b       0.000548      -0.785356      -0.856070 <br>  b      -0.004628      -1.607144       0.509578<br> end}    <br> rhf,occ,8,5;open,1.2;wf,25,2,1,save,2130.3;<br> multi;occ,10,7;closed,6,3;start,2130.3;wf,25,2,1;state,2;orbital,2141.2;<br> wf,25,1,1;state,2;orbital,2142.2;<br> mrci,occ,10,7;closed,6,3;start,2141.2;wf,25,2,1;state,2;maxiti=126;<br> mrci,occ,10,7;closed,6,3;start,2142.2;wf,25,1,1;state,2;maxiti=126;<br><br>In this case first mrci command was successfully completed but the second mrci command showing the problem <br>the following is the error message <br><br><br> SETTING MAXITI         =       126.00000000<br><br>1PROGRAM * CI (Multireference internally
 contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987<br><br><br><br> ERROR EXIT<br> CURRENT STACK:      CIINP  CIPRO  MAIN<br><br><br> **********************************************************************************************************************************<br> insufficient memory available - require           15  have            0<br> the request was for real words<br><br> ERROR EXIT<br> CURRENT STACK:      CIINP  CIPRO  MAIN<br><br> RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST<br><br> EMERGENCY STOP<br><br> GA ERROR termxy<br><br> GA ERROR ^@^@^@^@<br>-1087843272(s):0:termxy:: 0<br>tmp =
 /home/smgr1/pdir//usr/local/lib/molpro-mpp-Linux-i686-i4-2002.6/molprop_2002_6_i4_p4_tcgmsg.exe.p<br> Creating: host=galaxy.chem.uohyd.ernet.in, user=smgr1,<br>           file=/usr/local/lib/molpro-mpp-Linux-i686-i4-2002.6/molprop_2002_6_i4_p4_tcgmsg.exe, port=59070<br>"m01.out" 647L, 32235C                                                                                                   <br><br>I increased the memory
 from 300 to 500 but it showing that cannot allowcate such memory.Are these occuring from the system default.<br>One more doubt I am saving the Mcscf orbital into 2141.2 and 2142.2, but all orbitals are saved into 2142.2. <br><br>Can anyone give the remedy for these problems.<span style="color: rgb(255, 64, 64); font-style: italic;"><br>                                                                                   Rajagopala Reddy.Seelam</span><br><br><div style="text-align: right;"><span style="color: rgb(255, 64,
 64);"></span></div></div></div></td></tr></table><br>
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