[molpro-user] CUBE file

[Jeremy Merritt]

Dear Molpro Users,
I am having trouble exporting orbitals and the density matrix to a cube 
file.  Any suggestions? I'm using the CUBE and GOPENMOL directives.
Here is a sample CASSCF/MRCI calculation on CN and I want the final MRCI 
orbitals (HOMO should be the default in the input file below) and 
density for say the A state.

He is my input file:

   geometry={X,ANGSTROM,
   C,
   N, C, rCN,
   }
   basis =aug-cc-pVDZ
    {RHF;
    START,ATDENS;
    SAVE,2103.2;
    wf,13,1,1,0;
    occ,6,1;
    closed,5,1;}

    {MULTI;START,2103.2;ORBITAL,2143.2;occ,8,2;closed,3,0;frozen,2,0,2103.2;
    wf,13,1,1,0;STATE,3;wf,13,2,1,0;STATE,1;natorb,ci,print;}
 
    {mrci,
    
occ,8,2;closed,3,0;core,3,0;wf,13,1,1,0;STATE,3;natorb,ci,print;dm,4120.2}
    
    CUBE,CN.cube
    ORBITAL,4120.2,state=2.1

    *I get the following error:*

1PROGRAM * CUBE (Write data to grid)     Author: P.J. Knowles, 1997
 Formatted data will be written to file 
/home/heaven/merrit/MOLPOOL/CN/cn.cube
 Grid dimensions:              76             76             87
 Grid centroid:          .0000000       .0000000      -.2975217
 Axes:                  1.0000000       .0000000       .0000000
                         .0000000      1.0000000       .0000000
                         .0000000       .0000000      1.0000000
 Grid spacing:           .1578995       .1578995       .1578995
 Molecular orbitals read from record     4120.2  Type=MRCI/NATURAL 
(state 2.1)

 ?ERROR IN GET_DUMP: EIG  SET= 2 NOT FOUND IN RECORD    4120.2

 THE RECORD CONTAINS THE FOLLOWING MRCI DATA:
 DENSITY/CHARGE              SET= 1  STATE= 1.1  MS2=1  NELEC=  7
 ORBITALS/NATURAL            SET= 1  STATE= 1.1  MS2=1  NELEC=  7
 OCC/NATURAL                 SET= 1  STATE= 1.1  MS2=1  NELEC=  7
 DENSITY/CHARGE              SET= 2  STATE= 2.1  MS2=1  NELEC=  7
 ORBITALS/NATURAL            SET= 2  STATE= 2.1  MS2=1  NELEC=  7
 OCC/NATURAL                 SET= 2  STATE= 2.1  MS2=1  NELEC=  7
 DENSITY/CHARGE              SET= 3  STATE= 3.1  MS2=1  NELEC=  7
 ORBITALS/NATURAL            SET= 3  STATE= 3.1  MS2=1  NELEC=  7
 OCC/NATURAL                 SET= 3  STATE= 3.1  MS2=1  NELEC=  7
 DENSITY/TRANSITION          SET= 4  STATE=**.1  MS2=1  NELEC=  7
 DENSITY/TRANSITION          SET= 5  STATE=**.1  MS2=1  NELEC=  7
 DENSITY/TRANSITION          SET= 6  STATE=**.1  MS2=1  NELEC=  7

 ERROR EXIT
 CURRENT STACK:      MAIN


-- 
Jeremy Merritt, PhD
Department of Chemistry
CB 212 Atwood Hall
Emory University
Atlanta, Ga 30322
Voice: 404-727-0029
Fax: 404-727-6586
Email: jeremy.merritt at emory.edu