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