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

[Martin Beseda]

Dear Klaus,

thank you very much!


Best regards,

Martin


On 11/03/2017 09:08 AM, Klaus Doll wrote:
> 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
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

-- 
*Ing. Martin Beseda*
Research assistant
Parallel algorithms research lab
*IT4**Innovations****national supercomputing center*
VŠB – Technical University of Ostrava
Studentska 6231/1B  |   708 00 Ostrava-Poruba |   Czech Republic
e-mail:martin.beseda at vsb.cz <mailto:ondrej.vysocky at vsb.cz> | 
web:www.it4i.cz <https://www.it4i.cz/>  | phone: +420 597 329 548
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