<div dir="ltr"><div><div>Dear molpro users,<br><br></div>I would like to run calculations by means of MRCI-F12 for Sc atom.<br><br></div>I wrote the following input:<br>memory,200,m<br>gthresh,energy = 1d-8,<br>gprint,orbital=10,basis<br>

<br>basis = aug-cc-pVnZ<br><br>symmetry,x,y<br><br>geometry = {<br>Sc<br>}<br><br>{rhf;wf,11,1,3;save,8100.2}<br><br>{multi;<br>wf,21,1,1; state,2<br>wf,21,2,1; state,2<br>wf,21,3,1; state,2<br>wf,21,4,1; state,1<br>expec2,lzz }<br>

<br>{mrci-F12; closed,4,2,2,0;occ,8,3,3,1;<br>wf,21,1,1; state,2<br>}<br><br><div><br><span lang="en"><span>Could I</span> <span>ask for</span> <span>tips on how to</span> <span>run MRCI-F12 method? <br>
<br></span></span></div><div><span lang="en"><span>Best regards,<br></span></span></div><div><span lang="en"><span>Eve<br></span></span></div>
<div><br><br></div></div>