[molpro-user] problem regarding mrci

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Thu Dec 11 13:31:50 GMT 2008


Your input has numerous errors! Here is one that has a chance of  
working (it is too long for me to really check). Note that there is a  
hint of a conceptual misunderstanding of state-averaged MCSCF in your  
input. If you do two or more states together, you get just one set of  
orbitals. If you want separate orbitals for subsequent state-selective  
CI, you should run multi several times.
Peter

  ***,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
  }
  {rhf;occ,7,6;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;
  wf,25,1,1;state,2;}
  {mrci;occ,9,8;closed,6,3;wf,25,2,1;state,2;option,maxiti=126;}
  {mrci;occ,9,8;closed,6,3;wf,25,1,1;state,2;option,maxiti=126;}

On 11 Dec 2008, at 04:32, Rajagopala Reddy seelam wrote:

> 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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--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html


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