[molpro-user] help:different results

[付铭凯]

Dear colleagues,
  I am confused when I do SCF calculation on cobalt Monoxide.I write input file as follows:
***,Coo
memory,384,m;
!file,2,Coo-single_point-test.wfu

gprint,orbital;

basis
spdfgh,o,av5z;c;
include,Coo_v5z.basis;
end

geometry={angstrom;
          co;
          o,co,1.629}


{rhf;wf,35,4,3;}

---


And it is converged.The output file has those sentences:
Final alpha occupancy:  10   4   4   1
 Final beta  occupancy:   9   3   3   1
And orbit show that:10.1,4.2 and 4.3 are monoelectron orbits.


However,when I change the command like this:
{rhf;wf,35,4,3;occ,10,4,4,1;closed,9,3,3,1;}
or
{rhf;wf,35,4,3;occ,10,4,4,1;closed,9,3,3,1;open,10.1,4.2,4.3}



It isn't converged.where am I wrong?
Much grateful for your suggestions.


-kai






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