<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Hi,<div class=""><br class=""></div><div class="">your input had a number of problems (a Z rather than X for the dummy atom, your closed directive in the ccsd(t) after the dummy, He and a start instead of orbit directive in the last ccsd(t)). Please see the input below which now works for me.</div><div class=""><br class=""></div><div class="">best,</div><div class=""><br class=""></div><div class="">-Kirk</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><div class="">***,potentiel d'interaction AlO avec He</div><div class="">memory,180.0,m;</div><div class="">GPRINT,orbitals,civector,basis</div><div class="">rAlO=3.057387897</div><div class="">mAl=26.981538</div><div class="">mO=15.99940</div><div class=""><br class=""></div><div class="">rcmAl=mO*rAlO/(mAl+mO)</div><div class="">rcmO=rAlO-rcmAl</div><div class=""><br class=""></div><div class="">pot(1)=0.</div><div class="">k=0</div><div class="">tet= [0.1,15,30,45,60,75,90,105,120,135,150,165,181]</div><div class="">do j=1,#tet</div><div class="">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 class="">do i=1,#R</div><div class="">k=k+1</div><div class=""><br class=""></div><div class="">xHe=R(i)*cos(tet(j))</div><div class="">yHe=R(i)*sin(tet(j))</div><div class=""><br class=""></div><div class="">geometry={X;</div><div class=""> Al,0,-rcmAl,0.0,0.0;</div><div class=""> O,0,rcmO,0.0,0.0;</div><div class=""> He,0,xHe,yHe,0.0;</div><div class=""> }</div><div class="">basis;</div><div class=""> spd,Al,avdz;c;</div><div class=""> spd,O,avdz;c;</div><div class=""> sp,He,avdz;c;</div><div class="">endbasis;</div><div class=""><br class=""></div><div class=""> teta(k)=tet(j)</div><div class=""> RR(k)=R(i)</div><div class=""><br class=""></div><div class="">{hf;wf,23,1,1;orbital,2100.2;}</div><div class="">escftot(k)=energy</div><div class=""><br class=""></div><div class="">{uccsd(t);}</div></div><div class=""><div class="">eccsdtot(k)=energy</div><div class=""><br class=""></div><div class="">dummy,He</div><div class="">{hf;wf,21,1,1;orbital,2101.2;}</div><div class="">escfmol(k)=energy</div><div class=""><br class=""></div><div class="">{uCCSD(T);occ,9,2;closed,8,2;}</div><div class="">eccsdtmol(k)=energy</div><div class=""><br class=""></div><div class="">dummy,Al,O</div><div class="">{hf;wf,2,1,0;orbital,2102.2;}</div><div class="">escfhe(k)=energy</div><div class=""><br class=""></div><div class="">{CCSD(T);orbit,2102.2}</div><div class="">eccsdtat(k)=energy</div><div class=""><br class=""></div><div class="">pot(k)=(eccsdtot(k)-eccsdtmol(k)-eccsdtat(k))*tocm</div><div class="">table,teta,RR,eccsdtot,eccsdtmol,eccsdtat,pot</div><div class="">enddo;</div><div class="">enddo;</div></div><div class=""><br class=""></div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On Jun 6, 2016, at 3:01 AM, CheikhTidiane BOP <<a href="mailto:cheikhtidiane.bop@ucad.edu.sn" class="">cheikhtidiane.bop@ucad.edu.sn</a>> wrote:</div><br class="Apple-interchange-newline"><div class="">
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<div id="divtagdefaultwrapper" style="font-size: 12pt; background-color: rgb(255, 255, 255); font-family: Calibri, Arial, Helvetica, sans-serif;" class=""><p class="">Hello dear Kirk,</p><p class="">I tried you suggestion and the calculation walked just for the first step (ie, RCCSD(T) is done for the AlO-He system and blocks for the AlO molecue). It occurs the fellowing message. </p><div class=""><br class="webkit-block-placeholder"></div>
<div class=""> The number of valence orbitals is .le. 0.</div>
<div class=""> One possible cause of this is that there are no orbitals available, ie you might have forgotten</div>
<div class=""> to do a Hartree-Fock calculation. Another possiblity is that the number of electrons is .le. half</div>
<div class=""> the number of uncorrelated core orbitals.</div><div class=""><br class="webkit-block-placeholder"></div><p class=""><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;" class=""><br class="">
</span></p><p class=""><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;" class="">Thank you for you help </span><br class="">
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<div id="divRplyFwdMsg" dir="ltr" class=""><font face="Calibri, sans-serif" style="font-size:11pt" class=""><b class="">De :</b> Peterson, Kirk <<a href="mailto:kipeters@wsu.edu" class="">kipeters@wsu.edu</a>><br class="">
<b class="">Envoyé :</b> dimanche 5 juin 2016 17:46:30<br class="">
<b class="">À :</b> CheikhTidiane BOP<br class="">
<b class="">Objet :</b> Re: TR: CCSD(T) calculation</font>
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<div class=""> ccsd(t) calls the closed shell code. You have to use either rccsd(t) or uccsd(t) for open shell systems. </div>
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<div class="">Regards, </div>
<div class=""><br class="">
</div>
<div class="">Kirk <br class="">
<br class="">
Sent from my iPhone</div>
<div class=""><br class="">
On Jun 5, 2016, at 9:02 AM, CheikhTidiane BOP <<a href="mailto:cheikhtidiane.bop@ucad.edu.sn" class="">cheikhtidiane.bop@ucad.edu.sn</a>> wrote:<br class="">
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<div id="divRplyFwdMsg" dir="ltr" class=""><font face="Calibri, sans-serif" style="font-size:11pt" class=""><b class="">De :</b> CheikhTidiane BOP<br class="">
<b class="">Envoyé :</b> dimanche 5 juin 2016 15:53<br class="">
<b class="">À :</b> Molpro-user Molpro-user<br class="">
<b class="">Objet :</b> CCSD(T) calculation</font>
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<div id="divtagdefaultwrapper" style="font-size: 12pt; background-color: rgb(255, 255, 255); font-family: Calibri, Arial, Helvetica, sans-serif;" class=""><div class=""><br class="webkit-block-placeholder"></div>
<div id="divtagdefaultwrapper" style="font-size: 12pt; background-color: rgb(255, 255, 255); font-family: Calibri, Arial, Helvetica, sans-serif;" class=""><p class="">Dear molpro users,</p><p class="">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 class="">" <span style="font-size:12pt" class="">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 class=""><span style="font-size:12pt" class="">I do need help, thank you for correcting the input.</span><br class="">
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</span></p><div class=""><span style="font-size:12pt" class=""></span><br class="webkit-block-placeholder"></div>
<div class="">***,potentiel d'interaction AlO avec He</div>
<div class="">memory,180.0,m;</div>
<div class="">GPRINT,orbitals,civector,basis</div>
<div class="">rAlO=3.057387897</div>
<div class="">mAl=26.981538</div>
<div class="">mO=15.99940</div>
<div class=""><br class="">
</div>
<div class="">rcmAl=mO*rAlO/(mAl+mO)</div>
<div class="">rcmO=rAlO-rcmAl</div>
<div class=""><br class="">
</div>
<div class="">pot(1)=0.</div>
<div class="">k=0</div>
<div class="">tet= [0.1,15,30,45,60,75,90,105,120,135,150,165,181]</div>
<div class="">do j=1,#tet</div>
<div class="">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 class="">do i=1,#R</div>
<div class="">k=k+1</div>
<div class=""><br class="">
</div>
<div class="">xHe=R(i)*cos(tet(j))</div>
<div class="">yHe=R(i)*sin(tet(j))</div>
<div class=""><br class="">
</div>
<div class="">geometry={Z;</div>
<div class=""> Al,0,-rcmAl,0.0,0.0;</div>
<div class=""> O,0,rcmO,0.0,0.0;</div>
<div class=""> He,0,xHe,yHe,0.0;</div>
<div class=""> }</div>
<div class="">basis;</div>
<div class=""> spd,Al,avdz;c;</div>
<div class=""> spd,O,avdz;c;</div>
<div class=""> sp,He,avdz;c;</div>
<div class="">endbasis;</div>
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</div>
<div class=""> teta(k)=tet(j)</div>
<div class=""> RR(k)=R(i)</div>
<div class=""><br class="">
</div>
<div class="">{hf;wf,23,1,1;orbital,2100.2;}</div>
<div class="">escftot(k)=energy</div>
<div class=""><br class="">
</div>
<div class="">{ccsd(t);}</div>
<div class="">eccsdtot(k)=energy</div>
<div class=""><br class="">
</div>
<div class="">dummy,He</div>
<div class="">{hf;wf,21,1,1;orbital,2101.2;}</div>
<div class="">escfmol(k)=energy</div>
<div class=""><br class="">
</div>
<div class="">{CCSD(T);occ,9,2;closed,2,0;}</div>
<div class="">eccsdtmol(k)=energy</div>
<div class=""><br class="">
</div>
<div class="">dummy,Al,O</div>
<div class="">{hf;wf,2,1,0;orbital,2102.2;}</div>
<div class="">escfhe(k)=energy</div>
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</div>
<div class="">{CCSD(T);start,2102.2}</div>
<div class="">eccsdtat(k)=energy</div>
<div class=""><br class="">
</div>
<div class="">pot(k)=(eccsdtot(k)-eccsdtmol(k)-eccsdtat(k))*tocm</div>
<div class="">table,teta,RR,eccsdtot,eccsdtmol,eccsdtat,pot</div>
<div class="">enddo;</div>
<div class="">enddo;</div>
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