<div dir="ltr"><div><div><div><div><div><div>Dear Molpro usrers,<br><br></div>I found an example to run calculations for MRCI for Sc atom:<br><br>memory,200,m<br>gthresh,energy = 1d-8<br><br>basis = vtz<br>}<br>symmetry,x,y<br>
<br>geometry = {<br>Sc<br>}<br><br>rhf;wf,11,1,1;save,8100.2}<br><br>{multi;<br>wf,21,1,1; state,2<br>wf,21,2,1; state,1<br>wf,21,3,1; state,1<br>wf,21,4,1; state,1<br>expec2,lzz }<br><br><br><br>{mrci; closed,4,2,2,0;occ,8,3,3,1;<br>
wf,21,1,1; state,2<br>}<br><br></div>However, I do not know how to indicate values: state,2, state1. <br><span id="result_box" class="" lang="en"><span class="">How do these</span> <span class="">values</span> <span class="">will</span> <span class="">look</span> <span class="">for term 2^P?<br>
</span></span></div><span id="result_box" class="" lang="en"><span class="">I realized that it is related to symmetry. <br></span></span></div><span id="result_box" class="" lang="en"><span class="">I'd be very grateful for explanation.<br>
<br></span></span></div><span id="result_box" class="" lang="en"><span class="">Kind regards,<br></span></span></div><span id="result_box" class="" lang="en"><span class="">Eve Szreder<br></span></span></div>