<div dir="ltr"><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/48d508d45a096955d00aeb49d53058aa99a38c33.png?u=648512"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><div class="gmail_default" style="color:rgb(0,0,0);font-size:12.8px"><span style="font-size:12.8px">Dear Molpro users,</span><br></div><div class="gmail_default" style="color:rgb(0,0,0);font-size:12.8px">I'm new in molpro.</div><div class="gmail_default" style="color:rgb(0,0,0);font-size:12.8px">All the test that I try fail with my molecule.</div><div class="gmail_default" style="color:rgb(0,0,0);font-size:12.8px">I'm try with  [UF6]- (uranium V) an scf, casscf, caspt2, mrci and nothing is working for me.</div><div class="gmail_default" style="color:rgb(0,0,0);font-size:12.8px">Any suggestions or help, please?</div><div class="gmail_default" style="color:rgb(0,0,0);font-size:12.8px">Best Regards to all</div><div class="gmail_default" style="color:rgb(0,0,0);font-size:12.8px"><br></div><div class="gmail_default" style="color:rgb(0,0,0);font-size:12.8px">This is a sample after many tests.</div><div class="gmail_default" style="color:rgb(0,0,0);font-size:12.8px"><br></div><div class="gmail_default" style="color:rgb(0,0,0);font-size:12.8px">







<p class="gmail-p1"><span class="gmail-s1">***,U(V)F6 free ion</span></p>
<p class="gmail-p1"><span class="gmail-s1">memory,3000,m</span></p>
<p class="gmail-p1"><span class="gmail-s1">gthresh,energy=1d-7</span></p>
<p class="gmail-p1"><span class="gmail-s1">gprint,basis,orbital,civector</span></p>
<p class="gmail-p1"><span class="gmail-s1">ang</span></p>
<p class="gmail-p2"><span class="gmail-s1"></span><br></p>
<p class="gmail-p1"><span class="gmail-s1">nosym</span></p>
<p class="gmail-p2"><span class="gmail-s1"></span><br></p>
<p class="gmail-p1"><span class="gmail-s1">geometry={</span></p>
<p class="gmail-p1"><span class="gmail-s1">U<span class="gmail-Apple-converted-space">    </span>1.16416 4.99619 13.17970</span></p>
<p class="gmail-p1"><span class="gmail-s1">}</span></p>
<p class="gmail-p2"><span class="gmail-s1"></span><br></p>
<p class="gmail-p1"><span class="gmail-s1">basis={</span></p>
<p class="gmail-p1"><span class="gmail-s1">U=def2-TZVPP</span></p>
<p class="gmail-p1"><span class="gmail-s1">!set,jkfit</span></p>
<p class="gmail-p1"><span class="gmail-s1">!U=def2-TZVPP/JKFIT</span></p>
<p class="gmail-p1"><span class="gmail-s1">}</span></p>
<p class="gmail-p1"><span class="gmail-s1">hf;</span></p>
<p class="gmail-p1"><span class="gmail-s1">!{rhf,maxit=1</span></p>
<p class="gmail-p1"><span class="gmail-s1">!wf,87,1,1</span></p>
<p class="gmail-p1"><span class="gmail-s1">!occ,7;</span></p>
<p class="gmail-p1"><span class="gmail-s1">!closed,80;</span></p>
<p class="gmail-p1"><span class="gmail-s1">!}</span></p></div></div><div class="gmail_extra"><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div style="margin-left:40px"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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