<div dir="ltr"><div><div><div><div><div>Dear Molpro users,<br><br></div>When trying to restart my spin-orbit calculation I see that the job stops without any error messages in the output. I am using the CI wave-functions from a previous run (of the same job) which was interrupted while calculating the Spin-orbit matrix elements. The input used for restart is as follows-<br><br><br>***,MOLPRO input from SHARC-MOLPRO interface 1.1<br>memory,3125000,k<br><br>file,1,./integrals<br>file,2,./wf<br>file,3,./wf.guess<br><br>dkho=2<br><br>{ci<br>hlsmat,ls,6002.2<br>print,hls=2, vls=2<br>option,matel=1<br>};<br><br><br><br></div>Last few lines of the output- <br><br>------<br>------<br>1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987<br><br><br> ******************************<br> *** Spin-orbit calculation ***<br> ******************************<br><br><br> Spin-orbit matrix elements<br> ==========================<br><br><br>1PROGRAM * SEWLS (Spin-orbit & spin-spin integral evaluation)<br><br> Modified from original SEWARD code by Alexander Mitrushchenkov<br><br> Original version: December 2001, 2D-derivatives modifications: Stuttgart 2004<br><br><br> The following spin-orbit components are calculated:<br><br> Operator Symmetry<br><br> LSX 1<br> LSY 1<br> LSZ 1<br><br> Integral cutoff: 0.10E-09<br> <br><br><br><br></div><div>Is there anything wrong about my input? How can it be solved ?<br><br>Any help/suggestions will be deeply appreciated.<br></div><br></div>regards<br></div>Soumitra<br clear="all"><div><div><div><div><div><div><br>-- <br><div class="gmail_signature">Soumitra Manna<br>Senior Research Fellow<br>Department of Chemistry<br>Indian Institute of Technology Kharagpur <br><a href="mailto:mannas.973@gmail.com" target="_blank">mannas.973@gmail.com</a><br><br><br></div>
</div></div></div></div></div></div></div>