Re: CCL:G:charge & multiplicity for ab-initio calc.

 On Wed, 5 Aug 1998 tblee.,at,.camd.soongsil.ac.kr wrote:
 > Dear CCLers,
 >
 > I would like to know the setting of charge & multiplicity for benzene
 ring
 > - metal atom(Al, Mg, Cu.....) system. As I know, the cation-pi electron
 > interaction is strong, the starting structure is the binding between metal
 > cation and benzene ring. My query is the value of charge & multiplicity
 for
 > this non-neutral strcuture. In this case, the system is neutral or charged?
 >
 > >From the geometry optimization calculation of the OH- ion,
 >
 >
 ----------------------------------------------------------------------------
 > ------------
 > INPUT :
 >
 > Gaussian generated by Cerius2
 >  -----------------------------
 >  Symbolic
 > Z-matrix:
 >     Charge =-1 Multiplicity = 2
 >
 > OUTPUT :
 >
 >  THE SPECIFIED CHARGE AND MULTIPLICITY ARE IMPOSSIBLE IN THIS MOLECULE.
 >
 > THE SUM OF THE ATOMIC NUMBERS IS 10, NATOMS IS  2
 >   ATOMIC NUMBER VECTOR
 > 8  1
 >  Error termination via Lnk1e in
 > /usr/people/guest/g94/l301.exe.
 > --------------------------------------------
 > ---------------------------------------------
 >
 > I didn't know the proper value for this system and was very confused by
 > this charged system!
 > If some example about the charged system or the other calculation technique
 > exist,
 > it will be very helpful for me.
     Looks to me the multiplicity should be 1.
 Why the SUM OF THE ATOMIC NUMBERS IS 10?
 Hope this helps.
 Daquan Gao
 >
 >
 >
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 > -- Original Sender Envelope Address: tblee.,at,.camd.soongsil.ac.kr
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