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Hi Molpro-user,
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<div class="">I’m running a SA-CASSCF (4 electrons over 6 orbitals) calculation averaged over singlet, triplet, reduced and oxidized states of a molecule (1 state each, even weighting). The calculation runs very well, but the CI vectors have the wrong number
of electrons! This seems to be a bug, because it seems the program _wants_ to report the right labels, but is printing zeros instead of a,b,2 resulting in apparent redundancies, for example, the singlet state has 9 different coefficients all labelled ‘200000’:</div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> 200000 0.2297617</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> 200000 0.2297617</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> 200000 -0.2173852</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> 200000 -0.2173852</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> 200000 -0.2173849</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> 200000 -0.2173849</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> 200000 0.1932838</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> 200000 0.1932822</span></div>
<div style="margin: 0px; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(245, 245, 245); background-color: rgb(0, 0, 0);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> 200000 0.1606696</span></div>
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<div class="">Moreover, in the MULTI output the correct electron number and active space dimension are reported — for example, again for the singlet state:</div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">Number of closed-shell orbitals: 43 ( 43 )</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Number of active orbitals: 6 ( 6 )</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Number of external orbitals: 95 ( 95 )</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> State symmetry 1</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Number of electrons: 4 Spin symmetry=Singlet Space symmetry=1</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Number of states: 1</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Number of CSFs: 105 (225 determinants, 225 intermediate states)</span></div>
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<div class="">…indicating that the program does recognise the electron number specifications given in the input.</div>
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<div class="">So what’s going on? Can these results be trusted? Is the program meant to behave this way? Have I found a bug in the output code? Any clarification is appreciated. I’m running 2015.1.</div>
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<div class="">Many Thanks,</div>
<div class="">Seth</div>
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<div class="">===========================
<div class="">Seth Olsen, PhD.</div>
<div class="">Honorary Fellow</div>
<div class="">School of Mathematics & Physics</div>
<div class="">The University of Queensland</div>
<div class="">QLD 4072 Australia</div>
<div class="">Ph: +61 7 3365 2816</div>
<div class="">===========================</div>
<div class="">A PGP public key for this address has been uploaded to the key servers.</div>
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