[molpro-user] Problem with CI calculation

[Kirk Peterson]

Andy,

have you tried simply increasing the maximum number of iterations for the reference CI ?

modify your mrci to:

{mrci;wf,16,1,2;state,4;maxit,30,100}

The 2nd option to maxit corresponds to the reference CI.  Then make sure the reference state energies
correspond to your preceding CASSCF values from multi.

best,

-Kirk

> On May 11, 2015, at 10:44 PM, 林鴻安 <h7911200 at gmail.com> wrote:
> 
> Dear Molpro-users,
> 
> I tried to calculate the potential energy curves of thirty states of oxygen molecule(all triplet).
> I spent a lot of ways but still error.
> 
> 
> 
> That is my input
> =========================================
> GEOMETRY = {ang; O1; O2,O1,r(i)}
>  BASIS = AVQZ
>   
>        R1 = 1.3
>  do    i = 1,14
>        r(i)= R1+(i-1)*0.25
>   
>  {HF;wf,16,4,2;occ,3,1,1,0,2,1,1;open,1.6,1.7}
>  {CASSCF
>  wf,16,1,2;state,4
>  wf,16,2,2;state,4
>  wf,16,3,2;state,4
>  wf,16,4,2;state,4
>  wf,16,5,2;state,4
>  wf,16,6,2;state,4
>  wf,16,7,2;state,4
>  wf,16,8,2;state,4}
>   
>  {mrci,nocheck;wf,16,1,2;state,4}
>  {mrci,nocheck;wf,16,2,2;state,4,}
>  {mrci,nocheck;wf,16,3,2;state,4,}
>  {mrci,nocheck;wf,16,4,2;state,4,}
>  {mrci,nocheck;wf,16,5,2;state,4.}
>  {mrci,nocheck;wf,16,6,2;state,4,}
>  {mrci,nocheck;wf,16,7,2;state,4,}
>  {mrci,nocheck;wf,16,8,2;state,4,}
> 
>   enddo
> =========================================
> The molpro siad error
> =========================================
> Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state averaged)
> 
>  Coulomb and exchange operators available. No transformation done.
> 
>  Number of p-space configurations:   9
> 
>  NO CONVERGENCE IN REFERENCE CI AFTER 50 ITERATIONS. DEMAX=  0.61D-08 VRMAX=  0.24D-05
>  PLEASE INCREASE MAXITI AND RETRY!
> =========================================
> 
> Thank you for your help.
> 
> Best regards
> 
> Andy
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> https://urldefense.proofpoint.com/v1/url?u=http://www.molpro.net/mailman/listinfo/molpro-user&k=EWEYHnIvm0nsSxnW5y9VIw%3D%3D%0A&r=ndj2Vta%2FisUMMOFOMobgvg%3D%3D%0A&m=4pRC67yH1kCckZNgQnsRO5ClxIOwuuXzDC5DEY12hfY%3D%0A&s=ebd0b25148ab6511bb1987ae878cbdbbe2b1b57b116f575f77fbe8fe4ca020ec

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20150512/ae21ca41/attachment.html>