[molpro-user] Why {MRCI; ... NOEXC} energies differ from input CASSCF ones?

Lorenzo Lodi l.lodi at ucl.ac.uk
Tue Nov 19 23:24:34 GMT 2013

Il 19/11/2013 19:46, Jacek Antoni Klos ha scritto:
> Hi Lorenzo
> Your active spaces in CASSCF and in MRCI,noexc are not the same, 
> that's why.

Of course you are right... I really need to buy a new pair of glasses.

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