<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Sasha,<div><br></div><div>I'm using the 2002 version of MOLPRO.</div><div><br></div><div>Many thanks,</div><div><br></div><div>Steven<br><div><div> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div><br class="Apple-interchange-newline">--------------------------------------------------------------</div><div>Dr. Steven A. Wrathmall</div><div>JILA<br>University of Colorado, 440 UCB<br>Boulder, CO 80309-0440<br>Phone: 303-492-8089 Fax: 303-492-5235<br><a href="http://jilawww.colorado.edu/">http://jilawww.colorado.edu/</a><br></div></span></div></span></div></span> </div><br><div><div>On 20 Aug 2008, at 05:05, Alexander Mitrushchenkov wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Steven,<br><br>I was able to reproduce the error you found with latest molpro version <br>(2008.1) and submitted a bug report. We will try to fix it as soon as <br>possible. Which molpro version you were using? Please note that most probably <br>we will not fix the bugs in the molpro versions earlier than 2006.1.<br><br>Best wishes,<br><br>Sasha<br><br>On Tuesday 19 August 2008 21:12:14 Steven Wrathmall wrote:<br><blockquote type="cite">Hi,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I'm encountering some difficulties in the spin-orbit coupling part of<br></blockquote><blockquote type="cite">a calculation. When I try to determine the energy eigenvalues for<br></blockquote><blockquote type="cite">mixing between a doublet and quartet curve, with different symmetries,<br></blockquote><blockquote type="cite">the the programs stalls at:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> Spin-orbit matrix elements<br></blockquote><blockquote type="cite"> ==========================<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> Wavefunction restored from record 3100.2 Symmetry=2 S=0.5 NSTATE=1<br></blockquote><blockquote type="cite"> Wavefunction restored from record 3600.2 Symmetry=4 S=1.5 NSTATE=2<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">My input is as follows:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">memory,250,M<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>gprint,orbitals<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>rlist=[15] ang<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>a=0.0 deg<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>rnh=1.035 ang<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>rqh=rnh*(14/15)<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>rqn=rnh*(1/15)<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">do i=1,$#rlist<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>d=rlist(i)<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>geometry<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span><span class="Apple-tab-span" style="white-space:pre"> </span>x,y<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span><span class="Apple-tab-span" style="white-space:pre"> </span>q<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span><span class="Apple-tab-span" style="white-space:pre"> </span>li,q,d<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span><span class="Apple-tab-span" style="white-space:pre"> </span>h,q,rqh,li,a<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span><span class="Apple-tab-span" style="white-space:pre"> </span>n,q,rqn,h,180,li,0<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>end<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>basis<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>! Q=1., SEFIT, DF, Ref 1; CPP: alpha=0.1915;delta=0.831;ncut=1.<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ECP,Li,2,2,1;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>1; 2,1.000000,0.000000;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>1; 2,1.276000,7.180;<br></blockquote><blockquote type="cite">!<span class="Apple-tab-span" style="white-space:pre"> </span>1; 2,1.276000,5.786000;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>1; 2,1.607000,-1.065000;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>1; 2,1.276000,-2.130;<br></blockquote><blockquote type="cite">!<span class="Apple-tab-span" style="white-space:pre"> </span>1; 2,0.000000,0.000000;<br></blockquote><blockquote type="cite">!<span class="Apple-tab-span" style="white-space:pre"> </span>1; 2,1.607000,2.1300;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>! References:<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>! [1] P. Fuentealba, H. Preuss, H. Stoll, L. v. Szentpaly, Chem.<br></blockquote><blockquote type="cite">Phys. Lett. 89, 418 (1982).<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>! (4s4p)/[2s2p]-Basissatz v. Ref A1 fuer PP. v. Ref A3<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>s,Li,3.0473270,0.6035790,0.0691380,0.0265020;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>C,1.3,0.0065550,-0.1404010,0.6237560;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>p,Li,0.8371580,0.1719410,0.0520790,0.0191720;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>C,1.3,0.0435070,0.2296490,0.5629490;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>! References:<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>! Unpublished:<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>! [A1] J. Poppe<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>! [A3] P. Fuentealba (1988)<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>n=avtz;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>h=avtz;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>end<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>cpp,init,1;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>li,1,0.1915,,,0.831;<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>rhf;save,2100.2;occ,3,1,1,0;<br></blockquote><blockquote type="cite"> orbprint,16;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>wf,8,4,2;<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> multi;start,2100.2;closed,1,0,0,0;occ,5,2,2,0;<br></blockquote><blockquote type="cite"> <span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,1,1;state,2;<br></blockquote><blockquote type="cite"> <span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,2,1;state,2;<br></blockquote><blockquote type="cite"> <span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,3,1;state,2;<br></blockquote><blockquote type="cite"> <span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,4,1;state,3;<br></blockquote><blockquote type="cite"> <span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,2,3;state,2;<br></blockquote><blockquote type="cite"> <span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,3,3;state,2;<br></blockquote><blockquote type="cite"> <span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,4,3;state,2;<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> mult_1(i)=energy(1)<br></blockquote><blockquote type="cite"> mult_2(i)=energy(2)<br></blockquote><blockquote type="cite"> mult_3(i)=energy(3)<br></blockquote><blockquote type="cite"> mult_4(i)=energy(4)<br></blockquote><blockquote type="cite"> mult_5(i)=energy(5)<br></blockquote><blockquote type="cite"> mult_6(i)=energy(6)<br></blockquote><blockquote type="cite"> mult_7(i)=energy(7)<br></blockquote><blockquote type="cite"> mult_8(i)=energy(8)<br></blockquote><blockquote type="cite"> mult_9(i)=energy(9)<br></blockquote><blockquote type="cite"> mult_10(i)=energy(10)<br></blockquote><blockquote type="cite"> mult_11(i)=energy(11)<br></blockquote><blockquote type="cite"> mult_12(i)=energy(12)<br></blockquote><blockquote type="cite"> mult_13(i)=energy(13)<br></blockquote><blockquote type="cite"> mult_14(i)=energy(14)<br></blockquote><blockquote type="cite"> mult_15(i)=energy(15)<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">table<br></blockquote><blockquote type="cite">,rlist<br></blockquote><blockquote type="cite">,mult_1<br></blockquote><blockquote type="cite">,mult_2<br></blockquote><blockquote type="cite">,mult_3<br></blockquote><blockquote type="cite">,mult_4<br></blockquote><blockquote type="cite">,mult_5<br></blockquote><blockquote type="cite">,mult_6<br></blockquote><blockquote type="cite">,mult_7,mult_8,mult_9,mult_10,mult_11,mult_12,mult_13,mult_14,mult_15<br></blockquote><blockquote type="cite"> <span class="Apple-tab-span" style="white-space:pre"> </span>sort,1;<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci;core,1,0,0,0;closed,1,0,0,0;occ,5,2,2,0;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,1,1;state,1;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>save,3000.2<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci_1(i)=Energy(1);<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci;core,1,0,0,0;closed,1,0,0,0;occ,5,2,2,0;option,nstati=5;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>maxiter,100,100;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,2,1;state,1;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>save,3100.2<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci_2(i)=Energy(1);<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci;core,1,0,0,0;closed,1,0,0,0;occ,5,2,2,0;option,nstati=5;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>maxiter,100,100;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,3,1;state,1;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>save,3200.2<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci_3(i)=Energy(1);<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci;core,1,0,0,0;closed,1,0,0,0;occ,5,2,2,0;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,4,1;state,3;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>save,3300.2<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci_4(i)=Energy(1);<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci_5(i)=Energy(2);<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci_6(i)=Energy(3);<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci;core,1,0,0,0;closed,1,0,0,0;occ,5,2,2,0;option,nstati=5;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>maxiter,100,100;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,2,3;state,1;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>save,3400.2<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci_7(i)=Energy(1);<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci;core,1,0,0,0;closed,1,0,0,0;occ,5,2,2,0;option,nstati=5;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>maxiter,100,100;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,3,3;state,1;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>save,3500.2<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci_8(i)=Energy(1);<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci;core,1,0,0,0;closed,1,0,0,0;occ,5,2,2,0;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,4,3;state,2;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>save,3600.2<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci_9(i)=Energy(1);<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci_10(i)=Energy(2);<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> <span class="Apple-tab-span" style="white-space:pre"> </span>table,rlist,ci_1,ci_2,ci_3,ci_4,ci_5,ci_6,ci_7,ci_8,ci_9,ci_10<br></blockquote><blockquote type="cite"> <span class="Apple-tab-span" style="white-space:pre"> </span>sort,1;<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci;<br></blockquote><blockquote type="cite"> hlsmat,ecp,3000.2,3100.2,3200.2,3300.2;<br></blockquote><blockquote type="cite"> print,vls=0,hls=0;<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span> hlsmat,ecp,3400.2,3500.2,3600.2;<br></blockquote><blockquote type="cite"> print,vls=0,hls=0;<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span> hlsmat,ecp,3300.2,3600.2;<br></blockquote><blockquote type="cite"> print,vls=0,hls=0;<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span> hlsmat,ecp,3200.2,3500.2;<br></blockquote><blockquote type="cite"> print,vls=0,hls=0;<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span> hlsmat,ecp,3100.2,3400.2;<br></blockquote><blockquote type="cite"> print,vls=0,hls=0;<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span>ci;<br></blockquote><blockquote type="cite"><span class="Apple-tab-span" style="white-space:pre"> </span> hlsmat,ecp,3100.2,3600.2;<br></blockquote><blockquote type="cite"> print,vls=0,hls=0;<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> enddo<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">It is the last CI procedure where it is failing. (The other spin-orbit<br></blockquote><blockquote type="cite">CIs are test runs).<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Many thanks for your time and help with this matter.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Best regards,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Steven<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">--------------------------------------------------------------<br></blockquote><blockquote type="cite">Dr. Steven A. Wrathmall<br></blockquote><blockquote type="cite">JILA<br></blockquote><blockquote type="cite">University of Colorado, 440 UCB<br></blockquote><blockquote type="cite">Boulder, CO 80309-0440<br></blockquote><blockquote type="cite">Phone: 303-492-8089 Fax: 303-492-5235<br></blockquote><blockquote type="cite"><a href="http://jilawww.colorado.edu/">http://jilawww.colorado.edu/</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">end<br></blockquote><br><br><br>-- <br>Dr. Alexander Mitrushchenkov, IGR<br>Laboratoire de Modélisation et Simulation Multi-échelles (MSME), FRE 3160 CNRS<br>Université Paris-Est Marne-la-Vallée<br>5 Bd Descartes<br>77454 Marne la Vallée, Cedex 2, France<br><br>Phone: +33(0)160957316<br>Fax: +33(0)160957320<br>e-mail: <a href="mailto:Alexander.Mitrushchenkov@univ-mlv.fr">Alexander.Mitrushchenkov@univ-mlv.fr</a><br>-----------------------------------------<br></div></blockquote></div><br></div></div></body></html>