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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Using the input file below, I attempted an SCF calculation on the XeF2 molecule using the Stuttgart ECP and basis set for Xe and the Aug-cc-pVQZ basis set for F. I obtained a total
energy of -45.33 Hartrees. This is clearly wrong. Each of the fluorines by itself ought to have an energy of -99. Hartrees, and in previous versions of Molpro, the energy of this molecule is around -214. Hartrees. The calculation of XeF gives a reasonable
value (-115. Hartrees).
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<div>Help would be appreciated.</div>
<div><br>
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<div>Input file:</div>
<div><br>
</div>
<div><style type="text/css">
p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 10.0px Monaco; color: #000000; background-color: #ffffff}
p.p2 {margin: 0.0px 0.0px 0.0px 0.0px; font: 10.0px Monaco; color: #000000; background-color: #ffffff; min-height: 14.0px}
span.s1 {font-variant-ligatures: no-common-ligatures}
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<p class="p1"><span class="s1">***,XeF2</span></p>
<p class="p1"><span class="s1">memory,50,M</span></p>
<p class="p2"><span class="s1"></span><br>
</p>
<p class="p1"><span class="s1">angstrom</span></p>
<p class="p2"><span class="s1"></span><br>
</p>
<p class="p1"><span class="s1">geometry={</span></p>
<p class="p1"><span class="s1">Xe<span class="Apple-converted-space"> </span>0.0000<span class="Apple-converted-space">
</span>0.0000<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p1"><span class="s1">F1<span class="Apple-converted-space"> </span>0.0000<span class="Apple-converted-space">
</span>0.0000 <span class="Apple-converted-space"> </span>-1.99</span></p>
<p class="p1"><span class="s1">F2<span class="Apple-converted-space"> </span>0.0000<span class="Apple-converted-space">
</span>0.0000<span class="Apple-converted-space"> </span>1.99</span></p>
<p class="p1"><span class="s1">}</span></p>
<p class="p2"><span class="s1"></span><br>
</p>
<p class="p1"><span class="s1">basis={</span></p>
<p class="p1"><span class="s1">!</span></p>
<p class="p1"><span class="s1">! Xenon ecp</span></p>
<p class="p1"><span class="s1">!</span></p>
<p class="p1"><span class="s1">ecp,Xe,46,5,3;</span></p>
<p class="p1"><span class="s1">1;<span class="Apple-converted-space">
</span>! h</span></p>
<p class="p1"><span class="s1">2,1.00,0.00</span></p>
<p class="p1"><span class="s1">2;<span class="Apple-converted-space">
</span>! s-h</span></p>
<p class="p1"><span class="s1">2,3.940263,122.76382934;2,2.277264,8.30885115;</span></p>
<p class="p1"><span class="s1">2;<span class="Apple-converted-space">
</span>! p-h</span></p>
<p class="p1"><span class="s1">2,3.028373,68.82300437;2,1.394319,3.64674233;</span></p>
<p class="p1"><span class="s1">2;<span class="Apple-converted-space">
</span>! d-h</span></p>
<p class="p1"><span class="s1">2,2.122605,23.65207854;2,0.798669,3.25844113;</span></p>
<p class="p1"><span class="s1">2;<span class="Apple-converted-space">
</span>! f-h</span></p>
<p class="p1"><span class="s1">2,6.164360,-47.70319876;2,1.542374,-6.54113991;</span></p>
<p class="p1"><span class="s1">1;<span class="Apple-converted-space">
</span>! g-h</span></p>
<p class="p1"><span class="s1">2,1.847892,-7.10585060;</span></p>
<p class="p1"><span class="s1">2;<span class="Apple-converted-space">
</span>! so-ecp</span></p>
<p class="p1"><span class="s1">2,3.028373,-1.74609113*(2/3);2,1.394319,2.19487257*(2/3);</span></p>
<p class="p1"><span class="s1">2;<span class="Apple-converted-space">
</span>! so-ecp</span></p>
<p class="p1"><span class="s1">2,2.122605,-1.04567591*(2/5);2,0.798669,0.27199291*(2/5);</span></p>
<p class="p1"><span class="s1">1;<span class="Apple-converted-space">
</span>! so-ecp</span></p>
<p class="p1"><span class="s1">2,6.164360,0.20772207*(2/7);</span></p>
<p class="p1"><span class="s1">!</span></p>
<p class="p1"><span class="s1">! Xenon basis</span></p>
<p class="p1"><span class="s1">!</span></p>
<p class="p1"><span class="s1">spdfg,Xe,ecp46mwb_vqz</span></p>
<p class="p1"><span class="s1">s,Xe,0.040702,0.019340;c,1.1,1.00;c,2.2,1.00;</span></p>
<p class="p1"><span class="s1">p,Xe,0.026108,0.012447;c,1.1,1.00;c,2.2,1.00;</span></p>
<p class="p1"><span class="s1">d,Xe,0.089444;c,1.1,1.00;</span></p>
<p class="p1"><span class="s1">f,Xe,0.132301;c,1.1,1.00;</span></p>
<p class="p1"><span class="s1">!</span></p>
<p class="p1"><span class="s1">! Fluorine-basis</span></p>
<p class="p1"><span class="s1">!</span></p>
<p class="p1"><span class="s1">spdfg,F,avqz</span></p>
<p class="p1"><span class="s1">s,2,0.034376;c,1.1,1.00;</span></p>
<p class="p1"><span class="s1">p,2,0.026272;c,1.1,1.00;</span></p>
<p class="p1"><span class="s1">d,2,0.0828;c,1.1,1.00;</span></p>
<p class="p1"><span class="s1">}</span></p>
<p class="p2"><span class="s1"></span><br>
</p>
<p class="p1"><span class="s1">cpp,init,1;</span></p>
<p class="p1"><span class="s1">Xe,1,0.8345,,,0.97391;</span></p>
<p class="p1"><span class="s1"><br>
</span></p>
<p class="p1"><span class="s1">{rhf;wf,16,1,0;}</span></p>
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p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 10.0px Monaco; color: #000000; background-color: #ffffff}
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<p class="p2"><span class="s1"></span><br>
</p>
<div><br>
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<div>Gerry Hoffman</div>
<div><br>
<div style="font-family:Tahoma; font-size:13px">
<p>Gerald J. Hoffman, Ph. D.</p>
<p>Associate Professor of Chemistry</p>
<p>Edinboro University of Pennsylvania</p>
<p>230 Scotland Road</p>
<p>Edinboro, PA 16444</p>
<p> </p>
<p>814-732-2813</p>
<p> </p>
<p><a href="mailto:ghoffman@edinboro.edu">ghoffman@edinboro.edu</a></p>
<p> </p>
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