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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hello,<br>
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I'm trying to run a DFT SAPT calculation on a NACA antioxidant molecule with a lone Pb+2 atom. I ran several of the sample DFT-SAPT calculation with good results that i confirmed with Gaussian; however when running the same calculations with the NACA with the
lone Pb+2 i'm getting several infinity values and the total energy is off as well.<br>
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I have the molpro and gaussian output file attached. Any help would be much appreciated.<br>
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<div><span style="font-weight:bold; font-family:Times New Roman">Thank You<br>
Pooyan Julian Harbehband<br>
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<div style="margin:0pt; font-family:Times New Roman"><font size="3"><span style="font-size:12pt"> <br>
President and Founder of Global Brigades MTSU<br>
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<span style="font-family:Times New Roman">Middle Tennessee State University</span><br style="font-family:Times New Roman">
<span style="font-family:Times New Roman">Department of Chemistry</span><span style="font-family:Times New Roman"></span><br style="font-family:Times New Roman">
<span style="font-family:Times New Roman">MTSU Box 68</span><br style="font-family:Times New Roman">
<span style="font-family:Times New Roman">Middle Tennessee State University</span><br style="font-family:Times New Roman">
<span style="font-family:Times New Roman">Murfreesboro, TN 37132 USA</span><br style="font-family:Times New Roman">
<span style="font-family:Times New Roman">Tel: +1.615.898.2300</span><br style="font-family:Times New Roman">
<span style="font-family:Times New Roman">Fax: +1.615.898.5182</span><br style="font-family:Times New Roman">
<div style="margin:0pt"><span style="font-family:Times New Roman">Cell: +1.615.947.4985</span><br style="font-family:Times New Roman">
<span style="font-family:Times New Roman">Email: pjh2q@mtmail.mtsu.edu</span><font face="Times New Roman" size="3"><span style="font-size:12pt"><font style="font-family:Times New Roman" face="Courier New" size="3"><span style="font-size:7.5pt"></span></font><a href="mailto:ayman.elhosseiny@siemens.com" style="font-family:Times New Roman" target="_blank"><font size="1"><span style="font-size:7.5pt"></span></font></a><font face="Arial"><span style="font-family:Times New Roman"> </span>
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