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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">I made an embarrassing mistake in my previous post, which has been corrected below. However, I'm still getting the wrong energy:
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<div><span style="font-size: 13.3333px;">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 -58.43 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).</span>
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<div style="font-size: 13.3333px;">Help would be appreciated.</div>
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<div style="font-size: 13.3333px;">Input file:</div>
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<div style="font-size: 13.3333px;">
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">***,XeF2</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">memory,50,M</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;"><br>
</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">angstrom</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;"><br>
</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">geometry={</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">Xe 0.0000 0.0000 0.0000</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">F1 0.0000 0.0000 -1.99</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">F2 0.0000 0.0000 1.99</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">}</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;"><br>
</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">basis={</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">!</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">! Xenon ecp</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">!</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">ecp,Xe,46,5,3;</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">1; ! h</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">2,1.00,0.00</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">2; ! s-h</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">2,3.940263,122.76382934;2,2.277264,8.30885115;</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">2; ! p-h</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">2,3.028373,68.82300437;2,1.394319,3.64674233;</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">2; ! d-h</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">2,2.122605,23.65207854;2,0.798669,3.25844113;</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">2; ! f-h</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">2,6.164360,-47.70319876;2,1.542374,-6.54113991;</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">1; ! g-h</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">2,1.847892,-7.10585060;</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">2; ! so-ecp</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">2,3.028373,-1.74609113*(2/3);2,1.394319,2.19487257*(2/3);</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">2; ! so-ecp</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">2,2.122605,-1.04567591*(2/5);2,0.798669,0.27199291*(2/5);</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">1; ! so-ecp</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">2,6.164360,0.20772207*(2/7);</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">!</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">! Xenon basis</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">!</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">spdfg,Xe,ecp46mwb_vqz</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">s,Xe,0.040702,0.019340;c,1.1,1.00;c,2.2,1.00;</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">p,Xe,0.026108,0.012447;c,1.1,1.00;c,2.2,1.00;</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">d,Xe,0.089444;c,1.1,1.00;</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">f,Xe,0.132301;c,1.1,1.00;</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">!</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">! Fluorine-basis</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">!</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">spdfg,F,avqz</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">s,2,0.034376;c,1.1,1.00;</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">p,2,0.026272;c,1.1,1.00;</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">d,2,0.0828;c,1.1,1.00;</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">}</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;"><br>
</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">cpp,init,1;</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">Xe,1,0.8345,,,0.97391;</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;"><br>
</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;">{rhf;wf,26,1,0;}</span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;"> </span></font></div>
<div style="background-color: white; margin: 0px;"><font face="Monaco" size="1"><span style="font-size: 10px;"><br>
</span></font></div>
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<div>Gerry Hoffman</div>
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<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>
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