[molpro-user] Again, The problem occurs in cihdia!!

[Federica Maschietto]

I
Il giorno 16/set/2014, alle ore 13:33, federica maschietto <federica.maschietto at me.com> ha scritto:

> Dear Users, I just checked on my email and I noticed that I posted the wrong input! 
   But the question remains unchanged:

> 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: 
> The output shows the  energy values for the 4 different states, for each radial distance. 
> I noticed another problem:
   not only the MRCI calculation stops, but it  doesn’t run for all the states: I would like the calculation to run for all the four states as for the MSCSF   	  
  calculation. 
> 
> Do you know how this can be done? 
> 
> Thank you all,
> 
>  
> Best regards, 
> Federica
> 
> 
> this the input, ( still not working): 
>  ***,dissociation
>   memory,2000,m

                                                                                 !print,orbitals,civector
 gprint,orbital=2,basis,civector
 angstrom
 do,i=1,60;
                                                                                 !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,x,y

 geometry={
  C1
  C2     C1   r
  H3     C2   ch  C1  an
  H4     C2   ch  C1  an  H3  120.0000
  H5     C2   ch  C1  an  H3 -120.0000
  H6     C1   ch  C2  an  H3  120.0000
  H7     C1   ch  C2  an  H6  120.0000
  H8     C1   ch  C2  an  H6 -120.0000
 }


 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;
  orbital,2140.2}

 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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