From owner-chemistry -x- at -x- ccl.net Mon Jul 22 16:47:00 2013 From: "p.d.jarowski-*-surrey.ac.uk" To: CCL Subject: CCL:G: natural transition orbital analysis Message-Id: <-48985-130722162841-21516-jXWX68X0CPz1rTdhhIOIgg]~[server.ccl.net> X-Original-From: Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 22 Jul 2013 21:24:37 +0100 MIME-Version: 1.0 Sent to CCL by: [p.d.jarowski##surrey.ac.uk] Hi Everyone, I have encountered a similar problem. Mainly, once the orbitals are saved, where are they saved and how does one view them? The chk file has many orbitals contained within. The gaussian manual says that the orbitals are overwritten, which ones? Do we view the HOMO and LUMO and assume these are the NTOs of interest. An alternative is to use the Nancy code, but this requires huge wrf to be written and may require one to recalculate the TD. I have used Nancy before but the steps involved are a bit cumbersome. It would be better to be able to do it directly with Gaussian. Best Regards, Peter ________________________________________ > From: owner-chemistry+p.d.jarowski==surrey.ac.uk(-)ccl.net [owner-chemistry+p.d.jarowski==surrey.ac.uk(-)ccl.net] On Behalf Of meishway linkon meishwaylinkon###yahoo.com [owner-chemistry(-)ccl.net] Sent: Saturday, July 20, 2013 8:18 AM To: Jarowski PD Dr (Physics) Subject: CCL: natural transition orbital analysis Sent to CCL by: "meishway linkon" [meishwaylinkon[-]yahoo.com] hello, before i sent a question about NTO analysis, i got information from some CCl past questions. i found its route section # opt td=(root=1,nstates=6) b3lyp/6-31g(d) density=transition=1 pop(NTO,saveNTO) am wondering why the word opt is used? is it necessary to carry NTO analysis, as structure is already ground state optimized. secondly, what does mean "density=transition=1" why it is written 1 here? thankshttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt