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<p class=MsoNormal style='text-autospace:none'><font size=2 face=Arial><span
style='font-size:10.0pt'>When I run PES (via single point energy calculation)
the scan stops at some angles with an error message saying </span></font><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>‘’?Error:
RHF<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>not converged’’. When I do the same run
with RCCSD(T, I do not get an error,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>any explanation?<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>Thanks, Wafaa</span></font><font size=2><span
style='font-size:10.0pt'><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face=Arial><span style='font-size:12.0pt'>Wafaa
M. Fawzy<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face=Arial><span style='font-size:12.0pt'>Assistant
Professor<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face=Arial><span style='font-size:12.0pt'>Department
of Chemistry<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face=Arial><span style='font-size:12.0pt'>423 <st1:place
w:st="on">Blackburn</st1:place> Science Building<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:place w:st="on"><st1:PlaceName w:st="on"><font size=3
face=Arial><span style='font-size:12.0pt'>Murray</span></font></st1:PlaceName>
<st1:PlaceType w:st="on">State</st1:PlaceType> <st1:PlaceType w:st="on">University</st1:PlaceType></st1:place><o:p></o:p></p>
<p class=MsoNormal><st1:place w:st="on"><st1:City w:st="on"><font size=3
face=Arial><span style='font-size:12.0pt'>Murray</span></font></st1:City>, <st1:State
w:st="on">KY</st1:State> <st1:PostalCode w:st="on">42071</st1:PostalCode></st1:place><o:p></o:p></p>
<p class=MsoNormal><font size=3 face=Arial><span style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face=Arial><span style='font-size:12.0pt'>Phone:
270-809-6473</span><o:p></o:p></font></p>
<p class=MsoNormal><font size=3 face=Arial><span style='font-size:12.0pt'><o:p> </o:p></span></font></p>
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