<pre style="white-space: pre-wrap;"><font size="4" face="Arial">Dear molpro users,</font></pre>     <span style="font-family: Arial; font-size: large;">Recently,our lab focuses on the renner-teller effect on CH2. </span><span style="font-family: Arial; font-size: large;">Holding Cs geometry£¬C-H1 being 2 bohr , C-H2 being 16 Bohr, we just change the angle of </span><span style="font-family: Arial; font-size: large;">HCH. </span><span style="font-family: Arial; font-size: large;"> The C-H2 is so long that we think that taking CH2 as linear CH1 and atomic H2 is ok. </span><span style="font-family: Arial; font-size: large;">The LZZ result of the lowest three states when the </span><span style="font-family: Arial; font-size: large;">angle is 180 lists as follows.</span><div><font face="Arial" size="4"><br></font><div><font face="Arial" size="4">   </font><span style="font-family: Arial; font-size: large;">LZZ1                   LZZ2                  LZZ3    </span><pre><font face="Arial" size="4"> 1.00000000    4.00000000   2.59868127D-10 </font></pre><pre> <span style="font-family: Arial; font-size: large;"> It refers to ¦°£¬ ¦¤£¬¦² respectively.</span><span style="font-family: tahoma, verdana, arial, helvetica, sans-serif;"> </span><span style="font-family: Arial; font-size: large;">For CH2 is so long that we think just changing HCH will not cause huge different of LZZ.</span><span style="font-family: Arial; font-size: large;"> However </span></pre><pre><span style="font-family: Arial; font-size: large;">it seems that the </span><span style="font-family: Arial; font-size: large;">LZZ becomes extremely  large when the angle nears 90.</span></pre><pre><pre><font face="Arial" size="4">     HCH        LZZ1              LZZ2                LZZ3                        </font></pre><pre><font face="Arial" size="4">    180    1.00000000       4.00000000     2.59868127D-10      </font></pre></pre><pre><span style="font-family: Arial; font-size: large;">    </span><span style="font-family: Arial; font-size: large;">170    3.57222517       6.57222516     2.57222517D+00   </span></pre><pre><span style="font-family: Arial; font-size: large;">    </span><span style="font-family: Arial; font-size: large;">160   10.97873819      13.97873817   9.97873819D+00    </span></pre><pre><span style="font-family: Arial; font-size: large;">    </span><span style="font-family: Arial; font-size: large;">150    22.32615781     25.32615778   2.13261578D+01    </span></pre><pre><span style="font-family: Arial; font-size: large;">    </span><span style="font-family: Arial; font-size: large;">140    36.24574583     39.24574579   3.52457459D+01     </span></pre><div><font face="Arial" size="4">    </font><span style="font-family: Arial; font-size: large;">130    51.05850592     54.05850591   5.00585061D+01     </span></div><div><span style="font-family: Arial; font-size: large;">   </span></div><div><span style="font-family: Arial; font-size: large;">    </span><span style="font-family: Arial; font-size: large;">110    76.32441184     79.32441192   7.53244121D+01     </span></div><div><span style="font-family: Arial; font-size: large;"><br></span></div><div><span style="font-family: Arial; font-size: large;">    </span><span style="font-family: Arial; font-size: large;">90      86.30120183     89.30120200   8.53012023D+01     </span></div><div><span style="font-family: Arial; font-size: large;"><br></span></div><div><span style="font-family: Arial; font-size: large;">    </span><span style="font-family: Arial; font-size: large;">80     83.72797802     86.72797820    8.27279784D+01     </span></div><div><span style="font-family: Arial; font-size: large;">  </span></div><div><span style="font-family: Arial; font-size: large;">    </span><span style="font-family: Arial; font-size: large;">60     64.97312513     67.97312525    6.39731254D+01     </span></div><div><span style="font-family: Arial; font-size: large;"><br></span></div><div><span style="font-family: Arial; font-size: large;">    </span><span style="font-family: Arial; font-size: large;">40     36.24176110     39.24176110    3.52417612D+01    </span></div><div><span style="font-family: Arial; font-size: large;"><br></span></div><div><span style="font-family: Arial; font-size: large;">    </span><span style="font-family: Arial; font-size: large;">20    10.97738207     13.97738204     9.97738205D+00     </span></div><div><span style="font-family: Arial; font-size: large;"><br></span></div><div><span style="font-family: Arial; font-size: large;">    </span><span style="font-family: Arial; font-size: large;">10    3.57190386       6.57190385       2.57190385D+00      </span></div><div><span style="font-family: Arial; font-size: large;"><br></span></div><div><span style="font-family: Arial; font-size: large;">  1.<font color="#0000ff"> I wonder why LZZ become so large when angle approachs 90</font>. For the CH2 is so long that we think LZZ will not    change so much when only angle varies. Who can tell me any possible explanation.</span></div><div><span style="font-family: Arial; font-size: large;"><br></span></div><div><span style="font-family: Arial; font-size: large;">  2.<font color="#0000ff">Here is another interesting phenomenon that seems prove our before assumption.</font>Whatever angle change, the difference of ¡°LZZ1¡± column and ¡°LZZ2¡± column always be 3,namely difference between </span><span style="font-family: Arial; font-size: large;">¦° and ¦¤</span><span style="font-family: Arial; font-size: large;"> . And </span><span style="font-family: Arial; font-size: large;">difference of ¡°LZZ2¡± column and ¡°LZZ3¡± column always be 4 ,namely </span><span style="font-family: Arial; font-size: large;">difference between </span><span style="font-family: Arial; font-size: large;">¦²</span><span style="font-family: Arial; font-size: large;"> and ¦¤.</span><span style="font-family: Arial; font-size: large;">It looks like that some original point just do some translation.For we always focus C atom as origin of coordinates, how does the regular difference come? Is it a Molpro bug or we missing some useful principle?</span></div><div><span style="font-family: Arial; font-size: large;"><br></span></div><div><span style="font-family: Arial; font-size: large;">We eagerly waiting for your advice. Any suggestion will be appreciated.</span></div><div><span style="font-family: Arial; font-size: large;"><br></span></div><div><span style="font-family: Arial; font-size: large;">Best regard</span></div><div><span style="font-family: Arial; font-size: large;"><br></span></div><div><span style="font-family: Arial; font-size: large;">-kai </span></div><div><span style="font-family: Arial; font-size: large;"><font color="#ff0000"><br></font></span></div><div><span style="font-family: Arial; font-size: large;"><font color="#ff0000"> </font></span></div><div><span style="font-family: Arial; font-size: large;"><font color="#ff0000"><br></font></span></div><div><span style="font-family: Arial; font-size: large;"><font color="#ff0000"><br></font></span></div><div><span style="font-family: Arial; font-size: large;"><font color="#ff0000"><br></font></span></div><div><span style="font-family: Arial; font-size: large;"> </span></div><div><span style="font-family: Arial; font-size: large;">   </span></div><div><span style="font-family: Arial; font-size: large;">    </span></div><div><span style="font-family: Arial; font-size: large;">    </span></div><div><span style="font-family: Arial; font-size: large;">     </span></div><div><font face="Arial" size="4">  <br></font><div><span style="font-family: Arial; font-size: large;"><br></span></div><div><span style="font-family: Arial; font-size: large;">   <br></span><br><span></span></div></div></div></div><br><br><br>