<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="">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p>Hi dear Kirk,</p>
<p>Your input walked at well. Thank you for you help, my sincere gratitudes.</p>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De :</b> Kirk Peterson <kipeters@wsu.edu><br>
<b>Envoyé :</b> lundi 6 juin 2016 15:59:29<br>
<b>À :</b> molpro-user molpro-user<br>
<b>Cc :</b> CheikhTidiane BOP<br>
<b>Objet :</b> Re: CCSD(T) calculation</font>
<div> </div>
</div>
<div>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=""><style type="text/css" style="display:none;" class=""><!-- P {margin-top:0;margin-bottom:0;} --></style>
<div dir="ltr" class="">
<div id="divtagdefaultwrapper" style="font-size: 12pt; background-color: rgb(255, 255, 255); font-family: Calibri, Arial, Helvetica, sans-serif;" class="">
<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="">
</p>
<p class=""><br class="">
</p>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1" class="">
<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>
<div class=""> </div>
</div>
<div class="">
<div class=""> ccsd(t) calls the closed shell code. You have to use either rccsd(t) or uccsd(t) for open shell systems. </div>
<div class=""><br class="">
</div>
<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="">
<br class="">
</div>
<blockquote type="cite" class="">
<div class="">
<div id="divtagdefaultwrapper" style="font-size: 12pt; background-color: rgb(255, 255, 255); font-family: Calibri, Arial, Helvetica, sans-serif;" class="">
<p class=""><br class="">
</p>
<br class="">
<br class="">
<div style="" class="">
<hr tabindex="-1" style="display:inline-block; width:98%" class="">
<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>
<div class=""> </div>
</div>
<div class="">
<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="">
</p>
<p class=""><span style="font-size:12pt" class=""><br class="">
</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>
<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="">{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>
<div class=""><br class="">
</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>
<div class="">---;</div>
<div class=""><br class="webkit-block-placeholder">
</div>
</div>
<div class=""><br class="webkit-block-placeholder">
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</div>
</div>
</blockquote>
</div>
<br class="">
</div>
</div>
</body>
</html>