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<p class=MsoNormal>Dear Molpro Users,<o:p></o:p></p>
<p class=MsoNormal>I have the two following issues with MOLPRO2009.1<o:p></o:p></p>
<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span
style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>
</span></span><![endif]>Success of Geometry Optimization calculations with
different UCCSD(T) and various basis sets for my molecule depends on the choice
of the unique symmetry axis?. With aug-cc-pVDZ, the unique axis is
the X axis, with aug-cc-pVTZ the unique axis is the y-axis. Then
with the pVQZ basis, the calculations give rohf error. It is strange that
when I specify symmetry as X with the pVDZ basis, I get error whereas if I do
not specify the symmetry the calculations converge without error. Can
anyone help with this issue.<o:p></o:p></p>
<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span
style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>
</span></span><![endif]>For calculating a cut through the PES with
MOLPRO2006.2, I use the option noorient and this works. With MOLPRO
2009.1, the option noorient results gives exactly the same energy for all various
angles? What is the option “noorient” is really doing?<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Thanks in advance for your help, Wafaa<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
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