From owner-chemistry@ccl.net Sat Sep 3 10:18:00 2011 From: "Johannes Hachmann jh*|*chemistry.harvard.edu" To: CCL Subject: CCL:G: specify charge on atom in z-matrix Message-Id: <-45383-110903091937-19581-/Qz+Uktv3h07QkbiwYlZ3g(~)server.ccl.net> X-Original-From: "Johannes Hachmann" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Sat, 3 Sep 2011 09:19:19 -0400 MIME-Version: 1.0 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. > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/