CCL:G: charged atoms in neutral molecule

["N. Sukumar" <nagams!^!rpi.edu>]

 Sent to CCL by: "N. Sukumar" [nagams:-:rpi.edu]
 "Charged atoms" don't exist in a neutral molecule. If you refer to the
 polarization of the electron density, the electrostatic potential of
 which is approximated or FITTED by fractional atomic charges in a
 classical point charge MODEL, then Gaussian or any other quantum
 chemistry program will determine the electron density (and hence any
 atomic partial "charges") from the molecular wavefunction. You do not
 specify it.
 Dr. N. Sukumar
 Rensselaer Exploratory Center for Cheminformatics Research
 http://reccr.chem.rpi.edu/ --------------------------
 "It is nice to know that the computer understands the problem. But I
 would like to understand it too." -- Eugene P. Wigner
 ==============Original message text===============
 On Sun, 08 Aug 2010 13:52:58 EDT "Serdar Badoglu
 sbadoglu||gazi.edu.tr" wrote:
 Sent to CCL by: "Serdar  Badoglu" [sbadoglu[a]gazi.edu.tr]
 Hi CCLers,
 I'm using Gaussian 03. I need to specify one or more charged atoms in a
 neutral
 molecule. How can I do that?
 Thanks.
 Serdar Badogluhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt===========End
 of original message text===========