[molpro-user] ? The problem occurs in cihdia

[Federica Maschietto]

> Dear Users, 
> Im performing a MRCI calculation on eclipsed ethane. The calculation stops, displaying  this error 
> 
>  ? Error
>  ? Insufficient overlap
>  ? The problem occurs in cihdia
>                                 
> I did also the MCSCF calculation alone and this one worked: 
> i got in the output 4 different energies for the four states that I mentioned in the input, for each radial distance. 
> 
> Moreover  the MRCI calculation doesn’t run for all the states: I would like the calculation to run for all the four states as for the MSCSF calculation. 
> Last  I would like to print a table displaying in subsequent columns the  increasing radius values and the energy values for all the states. do you know how this can be done? 
> 
> Thank you all for your help 
> 
>  
> Best regards, 
> Federica
> 
> 
> this is my input:
>  ***,dissociation
>  memory,2000,m
> 
>                                                                                  !print,orbitals,civector
>  gprint,orbital=2,basis,civector
>  angstrom
>  do,i=1,70;
>                                                                                  !do,i=1,75;
>                                                                                  !r=0.6+i*0.05
>  r=0.6+(i-1)*0.1
>  ch=1.09
>  an=111.25
> 
>  text,calculation ethane eclipsed;
> 
>  angstrom
>  symmetry,xy,z
>  geometry={
>   C1
>   C2     C1   r
>   H1     C2   ch  C1  an
>   H2     C2   ch  C1  an  H1  120.0000
>   H3     C2   ch  C1  an  H1 -120.0000
>   H4     C1   ch  C2  an  H1  -60.0000
>   H5     C1   ch  C2  an  H1   60.0000
>   H6     C1   ch  C2  an  H1  180.0000
>  }
> 
>  basis=avtz
> 
>  {rhf;
>  wf,18,1,0;}
>  ehf(i)=energy;
> 
>  put,molden,a.molden;
> 
> 
>  {mcscf;
>   start,2100.2;
>   occ,4,4,1,1;
>   closed,3,3,1,1;
>   frozen,1,1,0,0;
>   wf,18,1,0; state,2;
>   wf,18,2,2;
>   wf,18,2,0;
>   natorb,ci,print;
> 
> 
>  E_MCSCF(i)=energy;
>  put,molden, b.molden
> 
>  r(i)=r;
> 
>  table,r,ehf,E_MCSCF;
>  heading,R,E_RHF,E_MCSCF;
>  save,MCSCF.tab,new;
>  title,# Diss C2H6;
> 
>  {mrci;
>  wf,18,1,0; state,2;
>  wf,18,2,2;
>  wf,18,2,0;}
>  E_MRCI(i)=energy;
>  r(i)=r;
> 
>  table,r,ehf,E_MRCI;
>  heading,R,E_RHF,E_MRCI;
>  save,MRCI.tab,new;
>  title,# MRCI C2H6;
> 
>  enddo;
> 
> 
>  printorb=15
>  put,molden,ethane.molden
> 
> 

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