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

[Klaus Doll]

Dear Martin,
I did the following changes, and after that the input runs with Molpro2015:

1) In this case, you loop over geometries and basis set. Then one should 
make sure that the
multi calculation uses the wave function from the most recent hf-scf 
calculation.

Because of this, I inserted
  save,2130.2
in the hf-scf part, and
start,2130.2;
in the multi part.

2) At the end of the loop, it is better to delete the stored files. It 
may cause problems
if you have a new basis set and the code tries to use a wave function 
from a different basis set for the restart:

delete,2

and  I removed
file,1,n2.int,new;
file,2,n2.wfu,new;

3) After this, the input doesn't run properly, because the variable 
names are too long, and the parser couldn't
cope with it. Especially $mybasestypes(j) got misinterpreted, and I use 
now $mybtyp(j)

The  input is attached (I removed some of the basis sets to reduce the 
computational effort ).
best wishes,
Klaus



On 24.10.2017 11:36, Martin Beseda wrote:
> 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
>
>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

-- 
Klaus Doll
University of Stuttgart
Molpro Quantum Chemistry Software
Institute of Theoretical Chemistry
Pfaffenwaldring 55
D-70569 Stuttgart
Germany
e-mail: doll at theochem.uni-stuttgart.de
phone:  +49 (0)711-685-64425

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***, N2
memory,256,m;

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 ];

$mybas=[     VDZ, AVDZ, VTZ,  AVTZ, VQZ,  VQZ,   AVQZ, AVQZ,  V5Z,  V5Z,   V5Z,    AV5Z, AV5Z,  AV5Z]
$mybtyp=[spd, spd,  spdf, spdf, spdf, spdfg, spdf, spdfg, spdf, spdfg, spdfgh, spdf, spdfg, spdfgh]


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

        R=Rs(i)*angstrom;

        basis={
            $mybtyp(j),N,$mybas(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;
         save,2130.2
        }

        ! 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;
	 start,2130.2;
        }
        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)='$mybas(j)'
        printbasistypes(i)='$mybtyp(j)'

	delete,2

    enddo

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

enddo
---;