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<title>Is UMP2 geometry optimization possible?</title>
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<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><!-- Converted from text/rtf format -->I
too have encountered this problem. One thing you can do is use an input
such as this: </span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'> </span></font></p>
<p class=MsoNormal><font size=1 color="#436976" face=Verdana><span
style='font-size:8.5pt;font-family:Verdana;color:#436976'>uhf <br>
ump2 <br>
forces,numerical,startcmd=uhf <br>
opt,startcmd=uhf</span></font></p>
<p class=MsoNormal><font size=1 color="#436976" face=Verdana><span
style='font-size:8.5pt;font-family:Verdana;color:#436976'> </span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>This may be safer than modifying the code.</span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Good luck,</span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'> </span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Brian Papas</span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'> </span></font></p>
<p class=MsoNormal style='margin-left:.5in'><font size=2 face=Tahoma><span
style='font-size:10.0pt;font-family:Tahoma'>-----Original Message-----<br>
<b><span style='font-weight:bold'>From:</span></b>
owner-molpro-user@molpro.chem.cf.ac.uk
[mailto:owner-molpro-user@molpro.chem.cf.ac.uk] <b><span style='font-weight:
bold'>On Behalf Of </span></b>Li, Jun<br>
<b><span style='font-weight:bold'>Sent:</span></b> Wednesday, July 20, 2005
1:21 AM<br>
<b><span style='font-weight:bold'>To:</span></b> molpro-user@molpro.net<br>
<b><span style='font-weight:bold'>Subject:</span></b> [molpro-user] Is UMP2
geometry optimization possible?</span></font></p>
<p class=MsoNormal style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> </span></font></p>
<p style='margin-left:.5in'><font size=2 face=Arial><span style='font-size:
10.0pt;font-family:Arial'>Dear Colleagues,</span></font> </p>
<p style='margin-left:.5in'><font size=2 face=Arial><span style='font-size:
10.0pt;font-family:Arial'>While UMP2 energy seems to work with molpro2002.6,
the geometry optimization with OPTG or OPTMP2 all failed. By checking
optgeo.f, it seems that UMP2 is not included for OPTG. I am wondering if
anyone has experience or a simple solution to solve the geometry optimization
with UMP2? It seems by modifying the source code of optgeo.f one would be able
to do numerical optimization. Before we attempt this possibility, I am writing
to see, to be "safe", if anyone has a good suggestion about what to
change in the code?</span></font></p>
<p style='margin-left:.5in'><font size=2 face=Arial><span style='font-size:
10.0pt;font-family:Arial'>Thanks a lot!</span></font> </p>
<p style='margin-left:.5in'><font size=2 face=Arial><span style='font-size:
10.0pt;font-family:Arial'>Best wishes to all,</span></font> </p>
<p style='margin-left:.5in'><font size=2 face=Arial><span style='font-size:
10.0pt;font-family:Arial'>Jun Li</span></font> </p>
<p class=MsoNormal style='margin-left:.5in'><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> </span></font></p>
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