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<p>Dear molpro users,</p>
<p>I'm running a ccsd(t) calculation for a potential energy surface but it shows the fellowing error which i can't correct</p>
<p>" <span style="font-size:12pt">NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD. NELEC= 23 NCORE= 6 NCLOS= 6 NOCC= 12 MS2= 1 " </span></p>
<p><span style="font-size:12pt">I do need help, thank you for correcting the input.</span><br>
</p>
<p><span style="font-size:12pt"><br>
</span></p>
<p><span style="font-size:12pt"></span></p>
<div>***,potentiel d'interaction AlO avec He</div>
<div>memory,180.0,m;</div>
<div>GPRINT,orbitals,civector,basis</div>
<div>rAlO=3.057387897</div>
<div>mAl=26.981538</div>
<div>mO=15.99940</div>
<div><br>
</div>
<div>rcmAl=mO*rAlO/(mAl+mO)</div>
<div>rcmO=rAlO-rcmAl</div>
<div><br>
</div>
<div>pot(1)=0.</div>
<div>k=0</div>
<div>tet= [0.1,15,30,45,60,75,90,105,120,135,150,165,181]</div>
<div>do j=1,#tet</div>
<div>R=[4,4.25,4.5,4.75,5,5.25,5.5,5.75,6,6.25,6.5,6.75,7,7.25,7.5,7.75,8.0,8.25,8.5,8.75,9.0,9.25,9.5,9.75,10.0,11,12,13,14,16,18,20]</div>
<div>do i=1,#R</div>
<div>k=k+1</div>
<div><br>
</div>
<div>xHe=R(i)*cos(tet(j))</div>
<div>yHe=R(i)*sin(tet(j))</div>
<div><br>
</div>
<div>geometry={Z;</div>
<div> Al,0,-rcmAl,0.0,0.0;</div>
<div> O,0,rcmO,0.0,0.0;</div>
<div> He,0,xHe,yHe,0.0;</div>
<div> }</div>
<div>basis;</div>
<div> spd,Al,avdz;c;</div>
<div> spd,O,avdz;c;</div>
<div> sp,He,avdz;c;</div>
<div>endbasis;</div>
<div><br>
</div>
<div> teta(k)=tet(j)</div>
<div> RR(k)=R(i)</div>
<div><br>
</div>
<div>{hf;wf,23,1,1;orbital,2100.2;}</div>
<div>escftot(k)=energy</div>
<div><br>
</div>
<div>{ccsd(t);}</div>
<div>eccsdtot(k)=energy</div>
<div><br>
</div>
<div>dummy,He</div>
<div>{hf;wf,21,1,1;orbital,2101.2;}</div>
<div>escfmol(k)=energy</div>
<div><br>
</div>
<div>{CCSD(T);occ,9,2;closed,2,0;}</div>
<div>eccsdtmol(k)=energy</div>
<div><br>
</div>
<div>dummy,Al,O</div>
<div>{hf;wf,2,1,0;orbital,2102.2;}</div>
<div>escfhe(k)=energy</div>
<div><br>
</div>
<div>{CCSD(T);start,2102.2}</div>
<div>eccsdtat(k)=energy</div>
<div><br>
</div>
<div>pot(k)=(eccsdtot(k)-eccsdtmol(k)-eccsdtat(k))*tocm</div>
<div>table,teta,RR,eccsdtot,eccsdtmol,eccsdtat,pot</div>
<div>enddo;</div>
<div>enddo;</div>
<div>---;</div>
<p></p>
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