<div>Dear Molpro users</div><div>My Name is Zhaochongyang,</div><div>I calculated the SOC effective of Carbon Atom with p2 configuration.</div><div>There is the Input file</div><div>" memory,500,m<br> file,2,carbon-mrci.wfu,new</div><div> gprint,orbitals,basis,civector;<br> gthresh,printci=0.05;</div><div> geometry={angstrom,noorient;<br> 1 C         0         0.00000000    0.00000000   0.00000000<br> }</div><div> basis={<br>  c=vdz<br> }<br></div><div><br></div><div>{rhf;<br> occ,2,1,1,0,0,0,0,0;<br> closed,2,0,0,0,0,0,0,0;<br> wf,6,4,2;<br> orbital,2100.2;<br> }</div><div> {multi;<br>  start,2100.2;<br>  occ,2,1,1,0,1,0,0,0;<br>  closed,1,0,0,0,0,0,0,0;<br>  wf,6,4,2;<br>  state,1;<br>  wf,6,1,0;<br>  state,3;<br>  wf,6,6,2;<br> state,1;<br>  wf,6,7,2;<br>  state,1<br> }</div><div> {ci;<br> occ,2,1,1,0,1,0,0,0;<br>  closed,1,0,0,0,0,0,0,0;<br> core,1;<br>  wf,6,4,2;<br> state,1;save,6100.2;<br>  maxiter,400,400;<br>  maxdav,400,400;<br> }</div><div> {ci;<br> occ,2,1,1,0,1,0,0,0;<br>  closed,1,0,0,0,0,0,0,0;<br> core,1;<br>  wf,6,1,0;<br>  state,3,1,2,3;save,6101.2;<br>  maxiter,400,400;<br>  maxdav,400,400;<br> }</div><div> {ci;<br> occ,2,1,1,0,1,0,0,0;<br>  closed,1,0,0,0,0,0,0,0;<br> core,1;<br>  wf,6,6,2;<br>  state,1;save,6102.2;<br>  maxiter,400,400;<br>  maxdav,400,400;<br> }</div><div> {ci;<br> occ,2,1,1,0,1,0,0,0;<br>  closed,1,0,0,0,0,0,0,0;<br> core,1;<br> wf,6,7,2;<br> state,1;save,6103.2;<br>maxiter,400,400;<br>  maxdav,400,400;<br> }</div><div> hlsdiag=[-37.76016,-37.705642,-37.705642,-37.65267,-37.760166,-37.760166]<br> {ci;hlsmat,ls,6100.2,6101.2,6102.2,6103.2}<br></div><div>กฐ</div><div>However, the Problem error interrupted at the beginning of the SOC</div><div>" *** Spin-orbit calculation ***<br>   ******************************</div><div><br>   Spin-orbit matrix elements<br>   ==========================</div><div><br>1PROGRAM * SEWLS (Spin-orbit & spin-spin integral evaluation)</div><div> Modified from original SEWARD code by Alexander Mitrushchenkov</div><div> Original version: December 2001, 2D-derivatives modifications: Stuttgart 2004</div><div><br> The following spin-orbit components are calculated:</div><div>    Operator      Symmetry</div><div>      LSX            7<br>      LSY            6<br>      LSZ            4</div><div> Integral cutoff:   0.10E-09</div><div> Time for Seward_LS:       0.86 sec</div><div> Record=   11290.1<br> ? Error<br> ? trying to reserve record in mpp_state=2<br> ? The problem occurs in writem"</div><div>What the Problem for the SOC calculation?</div><div>Thanks for your answer!<br></div><div><br></div>