[molpro-user] ?ERROR IN VIRTORB: INCORRECT NUMBER OF ORBITALS:

[Martin Beseda]

Hello,

I'm trying to compute the potential energy of N2 molecule with Molpro, 
but I've encountered the problem I can't solve on my own. I need to 
compute the energy for several different bases. The problem is,

that Molpro crashes on the 2nd iteration with the error message

  ?ERROR IN VIRTORB: INCORRECT NUMBER OF ORBITALS: SYM=1  N= 11  M=  3  
N-M=  8 NV=  9

I've read about it in the documentation 
(http://www.molpro.net/info/2010.1/doc/manual/node623.html) and so I 
tried using the parameter START,ATDEN , but with no success - the error 
is still present.


Here we can see my code:

***, N2
memory,256,m;

file,1,n2.int,new;
file,2,n2.wfu,new;

gprint,basis;
gprint,orbital;
gprint,civector;

Rs = [ 0.9, 0.95, 1.0, 1.05, 1.1, 1.15, 1.2, 1.3, 1.4, 1.5, 1.6, 1.8, 2.0,\
        2.4, 2.8, 3.2, 3.6, 4.0, 5.0 ];

$mybases=[     VDZ, AVDZ, VTZ,  AVTZ, VQZ,  VQZ,   AVQZ, AVQZ,  V5Z,  
V5Z,   V5Z,    AV5Z, AV5Z,  AV5Z,   V6Z,  V6Z, V6Z,    V6Z,     AV6Z, 
AV6Z,  AV6Z,   AV6Z]
$mybasestypes=[spd, spd,  spdf, spdf, spdf, spdfg, spdf, spdfg, spdf, 
spdfg, spdfgh, spdf, spdfg, spdfgh, spdf, spdfg, spdfgh, spdfghi, spdf, 
spdfg, spdfgh, spdfghi]


do j=1,#mybases
     do i=1,#Rs

         R=Rs(i)*angstrom;

         basis={
             $mybasestypes(j),N,$mybases(j);C;
         }

         symmetry,x,y,z;

         geometry={
         N1;
         N2,N1,R;
         }

         int;

         {hf-scf;
          occ,3,1,1,0,2,0,0,0;
          wf,14,1,0;

          start,atden;
         }

         ! Now calculates 1Sigma_g^+

         {multi;
          occ,3,1,1,0,3,1,1,0;
          closed,1,0,0,0,1,0,0,0;
          wf,14,1,0;
         }
         nrj_mcsig1(i)=energy;

         {mrci;
          occ,3,1,1,0,3,1,1,0;
          closed,1,0,0,0,1,0,0,0;
          core,1,0,0,0,1,0,0,0;
          wf,14,1,0;
         }
         nrj_mrsig1(i)=energy;

         !
         printbasis(i)='$mybases(j)'
         printbasistypes(i)='$mybasestypes(j)'

     enddo

table,printbasis,printbasistypes,rs,nrj_mcsig1,nrj_mrsig1;
     print,table;
     noprint,heading,title;
     type,csv;
     save,n2_ground_mrci.csv;

enddo
---;

So, what could I do to get rid of this error? Thank you very much for 
all your answers and suggestions.


Best regards,

Martin Beseda


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