Re: CCL:Basis sets for transitional metals

[Mikael Johansson <mpjohans^at^pcu.helsinki.fi>]

 Hello Liu and All!
 On Wed, 21 Apr 2004, li wrote:
 > I am using G98 now, and I am trying to get the electronic structure of
 > CO molecule. By using all the methods implemented in G98, I found that
 > all the result give a similar result - O gets charges from C and has a
 > negative charge. This is quite different from the description I found in
 > books, C should get charge from O and has a negative charge. This makes
 > me confused.
 That should not be true. Calculate the dipole moment with some correlated
 methods, and you should get a negative carbon. HF (with a sufficient basis
 set) gets it wrong, though. Don't believe in Mulliken charges here!
 Have a nice day,
     Mikael J.
     http://www.helsinki.fi/~mpjohans/