In MOPAC, the keyword EXCITED is now redundant, and is not recommended. See http://home.att.net/~mopacmanual/node176.html The reason is that the old (pre 1993) definitions used in MOPAC for excited states were ambiguous. This is the precise problem that Nuran Elmaci has encountered. For a discussion on this, see http://home.att.net/~mopacmanual/node500.html Jimmy Stewart