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Sven,
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<div>when you use the restrict option, the CI is solved in a basis of CSFs rather than the default determinant-based scheme. I don't believe there is any way around this.</div>
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<div>best,</div>
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<div>-Kirk</div>
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<div>On Dec 5, 2013, at 5:36 AM, Sve N <<a href="mailto:goretoffel@hotmail.de">goretoffel@hotmail.de</a>> wrote:</div>
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<div dir="ltr">Dear molpro users and developers,<br>
is it in some way possible, to use the restrict card in a multi block, with different wf cards present, that define states of different spin multiplicity? I get the error<br>
? Error<br>
? illegal ms2<br>
? The problem occurs in cicon<br>
when I try this, leading to a simple check in cicon.F line 155, whether the multiplicity of a given configuration fits the one of the state (as far, as I understand it). But I don't understand why a different multiplicity should be a general problem, since
in full ci mode of the cas, states of different multiplicity can be computed simultaneously...<br>
<br>
An exemplary input, which works, if you either comment out the restrict, or one of the wf cards, but doesn't work with all three present is:<br>
<br>
***<br>
basis,sto-3g<br>
<br>
Angstrom<br>
geomtyp=xyz<br>
geometry={<br>
6<br>
<br>
C 0.00 0.00 0.00<br>
C 0.00 0.00 1.34<br>
H 0.94 0.00 -0.54<br>
H -0.94 0.00 -0.54<br>
H -0.94 0.00 1.88<br>
H 0.81 -0.47 1.88}<br>
<br>
hf<br>
<br>
{multi,<br>
closed,7<br>
occ,9<br>
restrict,0,2,8.1<br>
wf,16,1,0; state,1<br>
wf,16,1,2; state,1<br>
}<br>
<br>
---<br>
<br>
Thanks for any tips in advance,<br>
Sven<br>
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