From owner-chemistry@ccl.net Sat Jan 9 06:03:00 2010 From: "Ana Montero analilian.montero:_:gmail.com" To: CCL Subject: CCL:G: DF-TB keywords for Gaussian Package Message-Id: <-41016-100109060045-4171-j4/kCW3ZZPy7I9aAJqu87w]=[server.ccl.net> X-Original-From: "Ana Montero" Date: Sat, 9 Jan 2010 06:00:41 -0500 Sent to CCL by: "Ana Montero" [analilian.montero:-:gmail.com] Hi CCL members, I need perform a density-functional tight-binding (DF-TB) calculation with Gaussian package (g98 or g03), but I havent found the keywords for this types of calculation. Im trying also to find the overlay of these programs, but without solution until this moment. Anybody can you help me with this? thanks in advance ana From owner-chemistry@ccl.net Sat Jan 9 13:24:01 2010 From: "John McKelvey jmmckel ~~ gmail.com" To: CCL Subject: CCL:G: DFTB in Gaussian Message-Id: <-41017-100109112558-13405-pt7kvjzBHPM8Vocc6i1qPw(_)server.ccl.net> X-Original-From: John McKelvey Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 9 Jan 2010 11:25:48 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel%a%gmail.com] Hello.. Descriptions of specifying of DFTB and DFTBA can be found at the Gaussian site, WWW.GAUSSIAN.COM. Note that DFTB type parameters are not included but must be obtained separately from Marcus Elstner. Cheers, John -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel]|[gmail.com From owner-chemistry@ccl.net Sat Jan 9 22:26:01 2010 From: "case case/a\biomaps.rutgers.edu" To: CCL Subject: CCL:G: DF-TB keywords for Gaussian Package Message-Id: <-41018-100109092232-2600-3RpsV2yi+fftzOctASjPbg-x-server.ccl.net> X-Original-From: case Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Sat, 9 Jan 2010 09:22:18 -0500 Mime-Version: 1.0 Sent to CCL by: case [case[#]biomaps.rutgers.edu] On Sat, Jan 09, 2010, Ana Montero analilian.montero:_:gmail.com wrote: > > Hi CCL members, I need perform a density-functional tight-binding > (DF-TB) calculation with Gaussian package (g98 or g03), but I havent > found the keywords for this types of calculation. Im trying also to > find the overlay of these programs, but without solution until this > moment. Anybody can you help me with this? Info on Gaussian usage is here: http://www.gaussian.com/g_tech/g_ur/k_dftb.htm but I think(?) it requires g09: http://www.gaussian.com/g_prod/g09_glance.htm. ...dave case