[molpro-user] CUBE file

[Peter Knowles]

There are two significant problems with your input.

a. you need to save the natural orbitals in the CI calculation

b. you need to specify which orbital(s) you want calculated in the  
cube command - the default is the homo, but in the case of natural  
orbitals, this  is not well defined. The program looks at the  
occupation numbers and energies in order to make the choice, but for  
natural orbitals there are no associated energies, and this is why it  
crashes.

Here is an input which might achieve something close to what you want.

Peter

   geometry={X,ANGSTROM,
   C,
   N, C, rCN,
   }
set,rCN=1.2 angstrom
   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,4120.2;dm, 
4120.2}
       !{CUBE,CN.cube;ORBITAL,4.1,record=4120.2,state=2.1;}
       {gopenmol,CN;ORBITAL,4.1,record=4120.2,state=2.1;}


On 18 Apr 2007, at 02:52, Jeremy Merritt wrote:

> 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
>

--
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/ 
staff/knowles.html