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<div class="MsoNormal" style=""><span style="font-size: 10pt; font-family: Arial;"><o:p> </o:p></span></div>
<div class="MsoNormal" style=""><span style="font-size: 10pt; font-family: Arial;">Dear all,<o:p></o:p></span></div>
<div class="MsoNormal" style=""><span style="font-size: 10pt; font-family: Arial;"><span style=""> </span><o:p></o:p></span></div>
<div class="MsoNormal" style=""><span style="font-size: 10pt; font-family: Arial;">Trying to
locate states of CaH+ which asymptotically have all the positive charge on H, I
came across two inconsistencies. 1) The states were market differently in CI
than in MCSCF.<span style=""> </span>For instance, for three
states and seven active orbitals the MCSCF states numbered as 1, 2, 3 but in CI
they became 1, 2, 4 (please see attached output).<span style=""> </span><o:p></o:p></span></div>
<div class="MsoNormal" style=""><span style="font-size: 10pt; font-family: Arial;">2) Even
at the MCSCF level the state with positive (+1) charge on H varied depending on
the number of active orbitals used.<span style=""> </span>For
4 states and 4 active orbitals it is the second state, but for 4 states and 7
active orbitals it is the forth state, and so on.<span style=""> </span>Obviously I must be doing something wrong,
and I would appreciate any suggestions a helpful hand can offer. <br></span></div><div class="MsoNormal" style=""><br></div><div class="MsoNormal" style="">I still use the 2006.1 version of MOLPRO.<br><span style="font-size: 10pt; font-family: Arial;"><o:p></o:p></span></div>
<div class="MsoNormal" style=""><span style="font-size: 10pt; font-family: Arial;"><span style=""> </span><o:p></o:p></span></div>
<div class="MsoNormal" style=""><span style="font-size: 10pt; font-family: Arial;">Many
thanks,<o:p></o:p></span></div>
<div class="MsoNormal" style=""><span style="font-size: 10pt; font-family: Arial;">A.
Mitropoulos<o:p></o:p></span></div>
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