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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;"><span style="font-size: 13.3333px;">I am using the Stuttgart ECPs and basis sets to perform some calculations on XeCl2. I have discovered that when the counterpoise calculation
is performed on Xe more than once in the same job, different answers result. (I'll note I'm including the core polarization potential for Xe.) The resulting energies of the two are compared below:</span>
<div style="font-size: 13.3333px;"><br>
</div>
<div style="font-size: 13.3333px;"><span style="white-space: pre;"></span> First (Hartrees) Second (Hartrees)</div>
<div style="font-size: 13.3333px;"><br>
</div>
<div style="font-size: 13.3333px;">RHF <span style="font-size: 10pt;">-15.444299937128 </span><span style="background-color: rgb(255, 255, 255); font-family: Monaco;"><font size="2">-15.328971779916</font></span></div>
<div style="font-size: 13.3333px;"><br>
</div>
<div style="font-size: 13.3333px;">MRCI <span style="font-size: 10pt;">-15.613486940898 </span><span style="background-color: rgb(255, 255, 255); font-family: Monaco;"><font size="2">-15.479326371374</font></span>
<div><br>
</div>
<div>The pertinent portion of the input file is below:</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}
</style>
<p class="p1"><span class="s1">symmetry,x,y</span></p>
<p class="p1"><span class="s1">orient,noorient;</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">Cl1 -xcoord <span class="Apple-converted-space"> </span>
0.0000 <span class="Apple-converted-space"> </span>zcoord</span></p>
<p class="p1"><span class="s1">Cl2<span class="Apple-converted-space"> </span>xcoord
<span class="Apple-converted-space"> </span>0.0000 <span class="Apple-converted-space">
</span>zcoord</span></p>
<p class="p1"><span class="s1">}</span></p>
<p class="p1"><span class="s1"><br>
</span></p>
</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}
</style>
<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="p2"><span class="s1"></span><br>
</p>
<p class="p1"><span class="s1">cpp,add,-1;</span></p>
<p class="p2"><span class="s1"></span><br>
</p>
<p class="p1"><span class="s1">dummy,Cl1;</span></p>
<p class="p1"><span class="s1">dummy,Cl2;</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="p2"><span class="s1"></span><br>
</p>
<p class="p1"><span class="s1">{hf;wf,8,1,0;occ,2,1,1,0;}</span></p>
<p class="p2"><span class="s1"></span><br>
</p>
<p class="p1"><span class="s1">{multi;</span></p>
<p class="p1"><span class="s1">occ,2,1,1,0;</span></p>
<p class="p1"><span class="s1">wf,8,1,0;</span></p>
<p class="p1"><span class="s1">maxiter,40;}</span></p>
<p class="p2"><span class="s1"></span><br>
</p>
<p class="p1"><span class="s1">symmetry,x,y</span></p>
<p class="p1"><span class="s1">orient,noorient;</span></p>
<p class="p2"><span class="s1"></span><br>
</p>
<p class="p1"><span class="s1">{ci;wf,8,1,0;}</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">Cl1 -xcoord <span class="Apple-converted-space"> </span>
0.0000 <span class="Apple-converted-space"> </span>zcoord</span></p>
<p class="p1"><span class="s1">Cl2<span class="Apple-converted-space"> </span>xcoord
<span class="Apple-converted-space"> </span>0.0000 <span class="Apple-converted-space">
</span>zcoord</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="p2"><span class="s1"></span><br>
</p>
<p class="p1"><span class="s1">cpp,add,-1;</span></p>
<p class="p2"><span class="s1"></span><br>
</p>
<p class="p1"><span class="s1">dummy,Cl1;</span></p>
<p class="p1"><span class="s1">dummy,Cl2;</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="p2"><span class="s1"></span><br>
</p>
<p class="p1"><span class="s1">{hf;wf,8,1,0;occ,2,1,1,0;}</span></p>
<p class="p2"><span class="s1"></span><br>
</p>
<p class="p1"><span class="s1">{multi;</span></p>
<p class="p1"><span class="s1">occ,2,1,1,0;</span></p>
<p class="p1"><span class="s1">wf,8,1,0;</span></p>
<p class="p1"><span class="s1">maxiter,40;}</span></p>
<p class="p2"><span class="s1"></span><br>
</p>
<p class="p1"><span class="s1">{ci;wf,8,1,0;}</span></p>
</div>
<div><br>
</div>
<div>I would greatly appreciate it if someone could tell me how to modify this input in order to obtain consistent energies.</div>
<div><br>
</div>
<div>Thank you.</div>
<div><br>
</div>
<div>Gerry Hoffman</div>
</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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