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<p class="MsoNormal"><o:p> </o:p>Dear molpro users,</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am trying to calculate the dipole transition moments
between the 5 lowest doublet Pi states of the AlH+ ion at points between 1 and
5 Bohr.<span style=""> </span>These moments appear at the end
of the CI calculation automatically.<span style="">
</span>However, the sequence of these moments is not the same from point to
point, at some points moments between selected states are missing, and transition
moments appear between states other than the 5 ones selected.<span style=""> </span>Below is the output of these moments for one
point in the selected region (some decimals have been cut to shorten each
line).<span style=""> </span>Notice that the 3.2 to 1.2
transition moment is missing while moments between states I have not included
in the calculation appear in the list states 7.2 and 8.2).<span style=""> </span>Any idea what is causing this strange
behavior?<span style=""> </span>I assume that these numbers
cannot be trusted.</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE">!MRCI trans<span style="">
</span><2.2|DMZ|1.2><span style=""> </span><span style=""> </span>-0.258087720 au =<span style=""> </span>-0.6559505 Debye<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE"><o:p> </o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE">!MRCI trans<span style="">
</span><4.2|DMZ|1.2><span style=""> </span>-0.572326872
au =<span style=""> </span>-1.4546145 Debye<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE"><o:p> </o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE">!MRCI trans<span style="">
</span><4.2|DMZ|2.2><span style="">
</span>0.238405647 au = <span style=""> </span>0.6059270 Debye<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE"><o:p> </o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE">!MRCI trans<span style=""> </span><8.2|DMZ|1.2><span style=""> </span>0.052301019 au = <span style=""> </span>0.1329272 Debye<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE"><o:p> </o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE">!MRCI trans<span style=""> </span><8.2|DMZ|2.2><span style=""> </span>-0.590890167 au = <span style=""> </span>-1.5017946 Debye<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE"><o:p> </o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE">!MRCI trans<span style=""> </span><8.2|DMZ|4.2><span style=""> </span>-0.259487277 au = <span style=""> </span>-0.6595076 Debye<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE"><o:p> </o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE">!MRCI trans<span style=""> </span><7.2|DMZ|1.2><span style=""> </span>0.073580918 au =<span style=""> </span><span style=""> </span>0.1870117 Debye<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE"><o:p> </o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE">!MRCI trans<span style=""> </span><7.2|DMZ|2.2><span style=""> </span>0.173396650 au =<span style=""> </span><span style=""> </span>0.4407014 Debye<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE"><o:p> </o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE">!MRCI trans<span style=""> </span><7.2|DMZ|4.2><span style=""> </span>0.479428136 au = <span style=""> </span>1.2185049 Debye<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE"><o:p> </o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE">!MRCI trans<span style=""> </span><7.2|DMZ|8.2><span style=""> </span>0.189003096 au = <span style=""> </span>0.4803664 Debye<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt; font-family: "Courier New";" lang="DE"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="" lang="DE">Thank you all,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="" lang="DE">A. Metropoulos<o:p></o:p></span></p>
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