<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hi,<div><br></div><div>I'm encountering some difficulties in the spin-orbit coupling part of a calculation. When I try to determine the energy eigenvalues for mixing between a doublet and quartet curve, with different symmetries, the the programs stalls at:</div><div><br></div><div><div> Spin-orbit matrix elements</div><div> ==========================</div><div><br></div><div> Wavefunction restored from record 3100.2 Symmetry=2 S=0.5 NSTATE=1</div><div> Wavefunction restored from record 3600.2 Symmetry=4 S=1.5 NSTATE=2</div><div><br></div><div>My input is as follows:</div><div><br></div><div><div><br></div><div>memory,250,M</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>gprint,orbitals</div><div><br></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>rlist=[15] ang</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>a=0.0 deg</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>rnh=1.035 ang</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>rqh=rnh*(14/15)</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>rqn=rnh*(1/15)</div><div><br></div><div>do i=1,$#rlist</div><div><br></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>d=rlist(i)</div><div><br></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>geometry</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>x,y</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>q</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>li,q,d</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>h,q,rqh,li,a</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>n,q,rqn,h,180,li,0</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>end</div><div><br></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>basis</div><div><span class="Apple-tab-span" style="white-space:pre"> </span></div><div><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.</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ECP,Li,2,2,1;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>1; 2,1.000000,0.000000; </div><div><span class="Apple-tab-span" style="white-space:pre"> </span>1; 2,1.276000,7.180; </div><div>!<span class="Apple-tab-span" style="white-space:pre"> </span>1; 2,1.276000,5.786000; </div><div><span class="Apple-tab-span" style="white-space:pre"> </span>1; 2,1.607000,-1.065000;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>1; 2,1.276000,-2.130;</div><div>!<span class="Apple-tab-span" style="white-space:pre"> </span>1; 2,0.000000,0.000000;</div><div>!<span class="Apple-tab-span" style="white-space:pre"> </span>1; 2,1.607000,2.1300; </div><div><span class="Apple-tab-span" style="white-space:pre"> </span>! References:</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>! [1] P. Fuentealba, H. Preuss, H. Stoll, L. v. Szentpaly, Chem. Phys. Lett. 89, 418 (1982).</div><div><span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>! (4s4p)/[2s2p]-Basissatz v. Ref A1 fuer PP. v. Ref A3</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>s,Li,3.0473270,0.6035790,0.0691380,0.0265020;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>C,1.3,0.0065550,-0.1404010,0.6237560;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>p,Li,0.8371580,0.1719410,0.0520790,0.0191720;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>C,1.3,0.0435070,0.2296490,0.5629490;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>! References:</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>! Unpublished:</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>! [A1] J. Poppe</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>! [A3] P. Fuentealba (1988)</div><div><br></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>n=avtz;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>h=avtz;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>end</div><div><span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>cpp,init,1;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>li,1,0.1915,,,0.831;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>rhf;save,2100.2;occ,3,1,1,0;</div><div> orbprint,16;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>wf,8,4,2;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span></div><div> multi;start,2100.2;closed,1,0,0,0;occ,5,2,2,0;</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,1,1;state,2;</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,2,1;state,2; </div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,3,1;state,2;</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,4,1;state,3;</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,2,3;state,2; </div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,3,3;state,2;</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,4,3;state,2;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span> <span class="Apple-tab-span" style="white-space:pre"> </span> <span class="Apple-tab-span" style="white-space:pre"> </span> </div><div> mult_1(i)=energy(1)</div><div> mult_2(i)=energy(2)</div><div> mult_3(i)=energy(3)</div><div> mult_4(i)=energy(4)</div><div> mult_5(i)=energy(5)</div><div> mult_6(i)=energy(6)</div><div> mult_7(i)=energy(7)</div><div> mult_8(i)=energy(8)</div><div> mult_9(i)=energy(9)</div><div> mult_10(i)=energy(10)</div><div> mult_11(i)=energy(11)</div><div> mult_12(i)=energy(12)</div><div> mult_13(i)=energy(13)</div><div> mult_14(i)=energy(14)</div><div> mult_15(i)=energy(15)</div><div> </div><div> <span class="Apple-tab-span" style="white-space:pre"> </span></div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>table,rlist,mult_1,mult_2,mult_3,mult_4,mult_5,mult_6,mult_7,mult_8,mult_9,mult_10,mult_11,mult_12,mult_13,mult_14,mult_15</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>sort,1;</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span></div><div><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;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,1,1;state,1;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>save,3000.2</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ci_1(i)=Energy(1);</div><div><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;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>maxiter,100,100;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,2,1;state,1;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>save,3100.2</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ci_2(i)=Energy(1);</div><div><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;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>maxiter,100,100;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,3,1;state,1;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>save,3200.2</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ci_3(i)=Energy(1);</div><div><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;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,4,1;state,3;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>save,3300.2</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ci_4(i)=Energy(1);</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ci_5(i)=Energy(2);</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ci_6(i)=Energy(3);</div><div><span class="Apple-tab-span" style="white-space:pre"> </span></div><div><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;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>maxiter,100,100;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,2,3;state,1;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>save,3400.2</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ci_7(i)=Energy(1);</div><div><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;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>maxiter,100,100;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,3,3;state,1;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>save,3500.2</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ci_8(i)=Energy(1);</div><div><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;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>wf,9,4,3;state,2;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>save,3600.2</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ci_9(i)=Energy(1);</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ci_10(i)=Energy(2);</div><div><span class="Apple-tab-span" style="white-space:pre"> </span></div><div> <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</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>sort,1;</div><div><br></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ci;</div><div> hlsmat,ecp,3000.2,3100.2,3200.2,3300.2;</div><div> print,vls=0,hls=0;</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ci;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span> hlsmat,ecp,3400.2,3500.2,3600.2;</div><div> print,vls=0,hls=0;</div><div> </div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ci;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span> hlsmat,ecp,3300.2,3600.2;</div><div> print,vls=0,hls=0;</div><div> </div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ci;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span> hlsmat,ecp,3200.2,3500.2;</div><div> print,vls=0,hls=0;</div><div><br></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ci;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span> hlsmat,ecp,3100.2,3400.2;</div><div> print,vls=0,hls=0;</div><div> </div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ci;</div><div><span class="Apple-tab-span" style="white-space:pre"> </span> hlsmat,ecp,3100.2,3600.2;</div><div> print,vls=0,hls=0; </div><div> </div><div> enddo</div><div> </div><div>It is the last CI procedure where it is failing. (The other spin-orbit CIs are test runs).</div><div><br></div><div>Many thanks for your time and help with this matter.</div><div><br></div><div>Best regards,</div><div><br></div><div>Steven</div></div><div><br></div><div apple-content-edited="true"><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>--------------------------------------------------------------</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><div><br></div><div>end</div></span></div></span></div></span> </div><br></div></body></html>