CCL:G: specify charge on atom in z-matrix

 Sent to CCL by: "Johannes Hachmann" [jh(-)chemistry.harvard.edu]
 I don't think this is possible in g03 or g09, but you can use Constrained
 DFT in the Q-Chem package. However, you have to think very carefully about
 what you are doing and how formal charges may (or may not) translate to
 anything in a quantum chemical calculation!
 Best wishes
 Johannes
 -----------------------------------------------
 Dr. Johannes Hachmann
 Postdoctoral Fellow
 Aspuru-Guzik Research Group
 Harvard University
 Department of Chemistry and Chemical Biology
 12 Oxford St, Rm M104A
 Cambridge, MA 02138
 USA
 eMail: jh]=[chemistry.harvard.edu
 -----------------------------------------------
 > -----Original Message-----
 > From: owner-chemistry+jh388==cornell.edu]=[ccl.net [mailto:owner-
 > chemistry+jh388==cornell.edu]=[ccl.net] On Behalf Of Partha Biswas
 > partha361-x-gmail.com
 > Sent: Saturday, September 03, 2011 03:05
 > To: Hachmann, Johannes
 > Subject: CCL:G: specify charge on atom in z-matrix
 >
 >
 > Sent to CCL by: "Partha  Biswas" [partha361+*+gmail.com]
 > Is it possible to specify charges on particular atoms instead of the
 > whole molecule in the z-matrix to run calculation in Gaussian 03 or
 > Gaussian 09 package? Please mention if any other package can handle
 > this problem.
 >
 > Thanks in advance.
 >
 >
 >
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