localisation


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Posted by Murad on June 01, 2007 at 21:41:16:

Hey,

I want to ask something about localisation program.
always the localisation tutorial start with seward>scf then localisation, is there is a quantum reason to use localisation after scf and not rasscf, or it is just a tutorial

THE MENTIONEd TUTORIAL IN THE MANUAL
&SEWARD &END
Basis Set
O.STO-3G....
O 0.0 0.0 0.0
End of Basis

Basis Set
C.STO-3G....
C 0.0 0.0 2.132
End of Basis
End of Input

&SCF &END
Title
CO, STO-3g Basis set
Occupied
7
End of Input

&LOCALISATION &END
Boys
End of input

Thanks a lot


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