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Hi Lorenzo
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<div>Your active spaces in CASSCF and in MRCI,noexc are not the same, that's why. </div>
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<div>Best</div>
<div>Jacek </div>
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<div>On Nov 19, 2013, at 1:15 PM, Lorenzo Lodi <<a href="mailto:l.lodi@ucl.ac.uk">l.lodi@ucl.ac.uk</a>></div>
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<blockquote type="cite">I've noticed that in state-averaged calculations MRCI/NOEXC energies<br>
sometimes comes out exactly the same as the MCSCF given in input, but<br>
sometimes they are substantially different.<br>
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For example, consider the attached inputs for two electronic<br>
terms of the scandium atom (runs in ~5 sec).<br>
>From state-averaged CASSCF I get from the (ground state) 2D term<br>
E=-759.754308 and for the 2F term E=-759.678567.<br>
I then have blocks of MRCI using the NOEXC option. The energies are now<br>
substantially higher, E(2D)=-759.725614, E(4F)=-759.660592.<br>
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Can anybody explain the reason for this behaviour?<br>
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Thanks.<br>
Lorenzo<br>
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