From owner-chemistry@ccl.net Sat Sep 23 04:09:01 2023 From: "Frank Jensen frj\a/chem.au.dk" To: CCL Subject: CCL: Conical intersection calculation using TDDFT Message-Id: <-55016-230923040722-7988-adt7VlczUyYyJAHbkK4vKw[-]server.ccl.net> X-Original-From: Frank Jensen Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sat, 23 Sep 2023 08:07:01 +0000 MIME-Version: 1.0 Sent to CCL by: Frank Jensen [frj---chem.au.dk] Short answer: Standard TDDFT cannot handle conical intersections. Frank Frank Jensen Assoc. Prof. Dept. of Chemistry Aarhus University https://tildeweb.au.dk/au23758/ -----Original Message----- > From: owner-chemistry+frj==chem.au.dk{=}ccl.net On Behalf Of Anuj Tripathi tranuj() gmail.com Sent: Friday, September 22, 2023 5:08 PM To: Frank Jensen Subject: CCL: Conical intersection calculation using TDDFT Sent to CCL by: "Anuj Tripathi" [tranuj*_*gmail.com] Hi all I am new to computational photochemistry. My question is how to determine conical intersection using TDDFT (wish to know step by step calculation). Any suggestions will be highly appreciable. Anuj Tripathi tranuj*o*gmail.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt