From owner-chemistry-: at :-ccl.net Fri Nov 25 20:14:00 2005 From: "errol lewars elewars%%trentu.ca" To: CCL Subject: CCL:G: TD method Message-Id: <-30073-051125105837-2646-7h+0ITqyyx1mi5cFVsm06A__server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Fri, 25 Nov 2005 10:55:11 -0500 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars|,|trentu.ca] 2005 Nov 25 hello, I am not sure what the problem is. I suggest you contact help in Contact Us at the Gaussian website. Note that excited state energies are ofter calculated with CIS. Good luck. E .Lewars ==== yang zhen na yangzn553===nenu.edu.cn wrote: >Sent to CCL by: "yang zhen na" [yangzn553:_:nenu.edu.cn] >Dear sir: > First, thanks for your help very much! second, I have another question to ask you. It is about Gaussian03. I want to get single point energy of the molecule in the excited state using TD method, I think I should use the keyword density=current, because this keyword causes the population analysis to use the current density rather than its default of the Hartree-Fock density. But when I use this keyword the computation will link died! I don't know how I handle with the problem. > yang> > > > >