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<div class="yiv828201746MsoNormal">Dear all,<br></div>
<div class="yiv828201746MsoNormal"> </div>
<div class="yiv828201746MsoNormal"><span style=""></span><span style=""></span> I am trying to locate states of CaH+ which asymptotically
have zero charge on H.<span style=""> </span>Experimenting
with the active space I came across two inconsistencies. 1) The states
were market differently in CI than in MCSCF. <span style=""> </span>For instance, for
four states and seven active orbitals the MCSCF states numbered as 1, 2, 3, 4
but in CI they became 1, 2, 7, 10 (please see attached output).<span style=""> </span></div>
<div class="yiv828201746MsoNormal">2)<span style=""> </span>Even at the MCSCF
level the states with positive charge on H varied depending on the number of active orbitals used.<span style=""> </span>For 4 active orbitals it is the second state,
but for 7 active orbitals they are the third and forth states and so on.<span style=""> </span>Obviously I must be doing something wrong,
and I would appreciate any help an old hand could offer. </div>
<div class="yiv828201746MsoNormal"> </div>
<div class="yiv828201746MsoNormal">Many thanks,<br></div>
<div class="yiv828201746MsoNormal">A. Mitropoulos</div>
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