<br><pre wrap="soft" style="word-wrap: break-word; ">Dear colleagues,</pre><pre wrap="soft" style="word-wrap: break-word; ">  I am confused when I do SCF calculation on cobalt Monoxide.I write input file as follows:<br>***,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;}

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<br></pre><pre wrap="soft" style="word-wrap: break-word; ">And it is converged.The output file has those sentences:</pre><pre wrap="soft" style="word-wrap: break-word; ">Final alpha occupancy:  10   4   4   1
 Final beta  occupancy:   9   3   3   1</pre><font face="monospace"><span style="white-space: pre-wrap;">And orbit show that:10.1,4.2 and 4.3 are monoelectron orbits.</span></font><div><font face="monospace"><span style="white-space: pre-wrap;"><br></span></font></div><div><font face="monospace"><span style="white-space: pre-wrap;">However,when I change the command like this:</span></font></div><div><font face="monospace"><span style="white-space: pre-wrap;">{rhf;wf,35,4,3;occ,10,4,4,1;closed,9,3,3,1;}</span></font></div><div><font face="monospace"><span style="white-space: pre-wrap;">or</span></font></div><div><font face="monospace"><span style="white-space: pre-wrap;">{rhf;wf,35,4,3;occ,10,4,4,1;closed,9,3,3,1;open,10.1,4.2,4.3}</span><br></font><div><font face="monospace"><span style="white-space: pre-wrap;"><br></span></font></div><div><font face="monospace"><span style="white-space: pre-wrap;">It isn't converged.where am I wrong?</span></font></div><div>Much grateful for your suggestions.</div><div><br></div><div>-kai</div><div><br></div><div><pre wrap="soft" style="word-wrap: break-word; ">
</pre><br><span></span></div></div><br><br><br>