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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Can anyone tell me the meaning of the syntax for the sort
option in the localized orbital section. The syntax is:<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p><tt><font size=2 face="Courier New"><span style='font-size:10.0pt'>SORT</span></font></tt>,[<tt><font
size=2 face="Courier New"><span style='font-size:10.0pt'>THRCHCHG=</span></font></tt><em><i><font
face="Times New Roman">charge</font></i></em>][<tt><font size=2
face="Courier New"><span style='font-size:10.0pt'>THREIG=</span></font></tt><em><i><font
face="Times New Roman">eps</font></i></em>],<tt><font size=2 face="Courier New"><span
style='font-size:10.0pt'>GROUP=</span></font></tt><em><i><font
face="Times New Roman">igrp</font></i></em>],[<tt><font size=2
face="Courier New"><span style='font-size:10.0pt'>REVERT</span></font></tt>],<em><i><font
face="Times New Roman">centrelist</font></i></em> <o:p></o:p></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>My particular question regards the centrelist. If I
have my atoms in the geom. Section entered as Cartesian coordinates, then is
the centrelist a series of integers, separated by commas?? I’ve
tried a couple of different ways, but I do not seem to have found the right
syntax.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I also want to generate localized unfilled orbitals (which I
CAN do in the localized mp2 section, but I’d like to do in the locali
block)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>If anyone can offer suggestions or snippets of inputs that
work on these I would greatly appreciate it<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Thanks in advance<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Mike Falcetta, PhD</span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Associate Professor, Chemistry</span></font><o:p></o:p></p>
<p class=MsoNormal><st1:place w:st="on"><st1:PlaceName w:st="on"><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'>Grove City</span></font></st1:PlaceName><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'> <st1:PlaceType
w:st="on">College</st1:PlaceType></span></font></st1:place><o:p></o:p></p>
<p class=MsoNormal><st1:place w:st="on"><st1:City w:st="on"><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'>Grove City</span></font></st1:City><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'> <st1:State
w:st="on">PA</st1:State>, <st1:PostalCode w:st="on">16127</st1:PostalCode></span></font></st1:place><o:p></o:p></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>724.458.3820</span></font><o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
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