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Dear Gerald,<br>
I think you have to change the basis input for F to:<br>
<br>
spdfg,F,avqz<br>
s,F,0.034376;c,1.1,1.00;<br>
p,F,0.026272;c,1.1,1.00;<br>
d,F,0.0828;c,1.1,1.00;<br>
<br>
and in the wf-card, the number of electrons should be 26.<br>
<br>
For me, the input below gives an energy of -214.22... Hartrees:<br>
<br>
***,XeF2<br>
<br>
memory,50,M<br>
gprint,basis<br>
<br>
angstrom<br>
<br>
geometry={<br>
Xe 0.0000 0.0000 0.0000<br>
F1 0.0000 0.0000 -1.99<br>
F2 0.0000 0.0000 1.99<br>
}<br>
<br>
basis={<br>
!<br>
! Xenon ecp<br>
!<br>
ecp,Xe,46,5,3;<br>
1; ! h<br>
2,1.00,0.00<br>
2; ! s-h<br>
2,3.940263,122.76382934;2,2.277264,8.30885115;<br>
2; ! p-h<br>
2,3.028373,68.82300437;2,1.394319,3.64674233;<br>
2; ! d-h<br>
2,2.122605,23.65207854;2,0.798669,3.25844113;<br>
2; ! f-h<br>
2,6.164360,-47.70319876;2,1.542374,-6.54113991;<br>
1; ! g-h<br>
2,1.847892,-7.10585060;<br>
2; ! so-ecp<br>
2,3.028373,-1.74609113*(2/3);2,1.394319,2.19487257*(2/3);<br>
2; ! so-ecp<br>
2,2.122605,-1.04567591*(2/5);2,0.798669,0.27199291*(2/5);<br>
1; ! so-ecp<br>
2,6.164360,0.20772207*(2/7);<br>
!<br>
! Xenon basis<br>
!<br>
spdfg,Xe,ecp46mwb_vqz<br>
s,Xe,0.040702,0.019340;c,1.1,1.00;c,2.2,1.00;<br>
p,Xe,0.026108,0.012447;c,1.1,1.00;c,2.2,1.00;<br>
d,Xe,0.089444;c,1.1,1.00;<br>
f,Xe,0.132301;c,1.1,1.00;<br>
!<br>
! Fluorine-basis<br>
!<br>
<br>
spdfg,F,avqz<br>
s,F,0.034376;c,1.1,1.00;<br>
p,F,0.026272;c,1.1,1.00;<br>
d,F,0.0828;c,1.1,1.00;<br>
}<br>
<br>
<br>
cpp,init,1;<br>
Xe,1,0.8345,,,0.97391;<br>
<br>
<br>
{rhf;wf,26,1,0;}<br>
<br>
pop;<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<div class="moz-cite-prefix">On 07/24/2017 09:57 PM, Hoffman, Gerald
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:624C71FA8F84914CBF467494BC2F1F45011611019D@EX01.eup.edinboro.edu">
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charset=windows-1252">
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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).
<div><br>
</div>
<div>Help would be appreciated.</div>
<div><br>
</div>
<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}
</style>
<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>
<p class="p1"><span class="s1">
<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></span></p>
<p class="p2"><span class="s1"></span><br>
</p>
<div><br>
</div>
<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"
moz-do-not-send="true">ghoffman@edinboro.edu</a></p>
<p> </p>
</div>
</div>
</div>
</div>
<br>
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<br>
<pre wrap="">_______________________________________________
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</blockquote>
<br>
<pre class="moz-signature" cols="72">Klaus Doll
University of Stuttgart
Molpro Quantum Chemistry Software
Institute of Theoretical Chemistry
Pfaffenwaldring 55
D-70569 Stuttgart
Germany
e-mail: <a class="moz-txt-link-abbreviated" href="mailto:doll@theochem.uni-stuttgart.de">doll@theochem.uni-stuttgart.de</a></pre>
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