From owner-chemistry[ AT ]ccl.net Wed Nov 24 09:03:00 2010 From: "=?ISO-8859-1?Q?Ulf_Ekstr=F6m?= ulfek-*-few.vu.nl" To: CCL Subject: CCL:G: ODP: CCL:G: Gaussian output problem Message-Id: <-43212-101124083349-4835-wVyHGiFQEfUrpTWJ8TpocA===server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Ulf_Ekstr=F6m?= Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 24 Nov 2010 14:33:42 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Ulf_Ekstr=F6m?= [ulfek##few.vu.nl] 2010/11/24 MASLYK, MACIEJ MARCIN maciejmarcin.maslyk^-^ceu.es : > > Sent to CCL by: "MASLYK, MACIEJ MARCIN" [maciejmarcin.maslyk!A!ceu.es] > Thanks for help but I'm completely begginer in gaussian and also in linux so can you guys explain this thing with source code more precisely, please? > > Sam, I got 15 k atoms and 250 steps so it will kill me if I start changing stars to numbers manually :) You should absolutely complain to Gaussian Inc, this is a bug in their program. However, to actually solve the problem (if you don't have access to the Gaussian source core and/or don't want to rerun your calculation) you can write a simple script that counts the lines and replaces the stars with the correct number. If you don't know how to write such a script and you intend to do more work using this type of quantum chemistry software you should definitely learn to use a scripting laguage such as Python (www.python.org). For someone who knows scripting it's less than an hour of work to fix the problem. If your are lucky some student will already know how to do this. If everything else fails send me an email and I will do it for a modest fee :-) Regards, Ulf Ekstrom