Posted by Dongwen Zhang on January 17, 2014 at 03:39:09:
In Reply to: localisation posted by amr on January 04, 2014 at 23:50:17:
>>>DO WHILE
&SEWARD &END
END OF INPUT
>>> IF (ITER = 1)
&SCF &END
END OF INPUT
&RASSCF &END
END OF INPUT
>>> ENDIF
&RASSCF &END
END OF INPUT
...
>>> EndDo
: Is it possible to perform localisation on a previously calculated UnaOrb file to avoid doing &SCF again??
: I've tried to add the fileorb keyword followed by the orbital file name under the &localisation section but it returned an error.
: Any insight would be appreciated
: Thanks