From owner-chemistry@ccl.net Wed Jan 25 06:59:01 2006 From: "Van Dam, HJJ \(Huub\) h.j.j.vandam%x%dl.ac.uk" To: CCL Subject: CCL:G: comparable software to Gaussian Message-Id: <-30618-060125061209-13127-tatV8gHZNRGipFY09pUyTA ~~ server.ccl.net> X-Original-From: "Van Dam, HJJ \(Huub\)" Content-Class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 25 Jan 2006 10:23:59 -0000 MIME-Version: 1.0 Sent to CCL by: "Van Dam, HJJ \(Huub\)" [h.j.j.vandam(~)dl.ac.uk] Hi, Indeed NWChem has a graphical user interface called ECCE. Have a look at http://ecce.emsl.pnl.gov/ for details. One of the particulary nice things about it is that once you have configured it to access your user accounts on various machines you can submit calculations directly from within ECCE to a wide variety of machines and batch systems and ECCE will keep track of the status of your job and bring back any results automatically as soon as they are available (i.e. while your job is running). This saves a lot of monkey work copying inputs and outputs all over the place and editing jobscripts. All this aside from the EMSL basis set library that comes with it and the visualisation capabilities. I think the package is well worth trying. Best wishes, Huub ========================================================== Huub van Dam (h.j.j.vandam\a/dl.ac.uk, +44-1925-603933) ========================================================== -----Original Message----- > From: owner-chemistry\a/ccl.net [mailto:owner-chemistry\a/ccl.net] Sent: 25 January 2006 01:16 To: Vandam, Huub Subject: CCL:G: comparable software to Gaussian Sent to CCL by: "H J Fan" [hjfan||pvamu.edu] Hi, I once was a fan of Gaussian. Due to recent headache of License terms and extra long delay > from Gaussian, I am seeking the advice on comparable software that I can purchase to do the similar calculations with a decent graphic interface. I am aware of free GAMESS but it lacks of graphic interface. Does MWCHEM have an interface?