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Hi Seth,
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<div class="">yes, but you have to use determinants and not CSFs, i.e., leave out the config directive.</div>
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<div class="">regards,</div>
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<div class="">-Kirk</div>
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<div class="">On Aug 27, 2017, at 5:14 PM, Seth Olsen <<a href="mailto:seth.olsen@uq.edu.au" class="">seth.olsen@uq.edu.au</a>> wrote:</div>
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I thought I had done this before in the past, but I can’t find it, so I’ll just ask you: is it possible to average over states with different electron number using Molpro’s SA-CASSCF? For example, the mcscf deck was written with the intention of averaging
the ground state of a 90-electron molecule with it’s electron-attached state:
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<div class="">{mcscf</div>
<div class="">occ,49</div>
<div class="">closed,43</div>
<div class="">config,csf</div>
<div class="">wf,90,1,0</div>
<div class="">state,1</div>
<div class="">wf,91,1,1</div>
<div class="">state,1</div>
<div class="">natorb,2141.2;dm</div>
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<div class="">It ends up failing with the message:</div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)</span></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</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> State symmetry 2</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Number of electrons: 5 Spin symmetry=Doublet 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: 210</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> ? Error</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> ? illegal nelec</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> ? The problem occurs in cicon</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> GLOBAL ERROR fehler on processor 0</span></div>
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<div class="">Can this be done? I thought to ask before wrestling with it further…</div>
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<div class="">Cheers,</div>
<div class="">Seth<br class="">
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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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<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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