CCL:G: Fragment calculation
- From: Adam Tenderholt <atenderholt:+:gmail.com>
- Subject: CCL:G: Fragment calculation
- Date: Fri, 18 Nov 2011 09:30:53 -0800
Sent to CCL by: Adam Tenderholt [atenderholt ~~ gmail.com]
There's also NWChem, which has implemented the constrained DFT
methodology for this purpose.
On Thu, Nov 17, 2011 at 10:12 AM, Partha P Kundu
partha1kundu[A]yahoo.com <owner-chemistry---ccl.net> wrote:
> Sent to CCL by: "Partha P Kundu" [partha1kundu=-=yahoo.com]
> Dear All,
> I want to optimize a structure with different charge on different parts of
system. Is it possible to do in Gaussian 03?
> Thanks in advance.
> Partha.> http://www.ccl.net/cgi-bin/ccl/send_ccl_message>