From owner-chemistry@ccl.net Mon Mar 6 09:14:00 2006 From: "Roger Kevin Robinson r.robinson++imperial.ac.uk" To: CCL Subject: CCL:G: Gaussian Scan Message-Id: <-31121-060306090858-27312-kv3W9qeHB1aDOlGaKk9M+w~~server.ccl.net> X-Original-From: Roger Kevin Robinson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 06 Mar 2006 14:13:49 +0000 MIME-Version: 1.0 Sent to CCL by: Roger Kevin Robinson [r.robinson : imperial.ac.uk] Hi i tried setting each torsion individualy but unsprisingly it did this 16 -60.000000 23 15.0000 17 60.000000 23 15.0000 18 -180.000000 23 15.0000 A total of 13824 points will be computed. which is nt what i want at all and the same problem is still there. Do I need to use this keyword opt=z-matrix instead of scan I have tried this and runs through but it seems to calculate more energy values than i was expecting and it doesnt put them in a neat little table like scan does. Any reason why it would do this ? Is there any way of telling a whole group to rotate ? Roger Tarmo Tamm tarmo[]chem.ut.ee wrote: >Sent to CCL by: Tarmo Tamm [tarmo[]chem.ut.ee] >Hi > >Looks like you are just rotating one hydrogen instead of the CH3 group. >You should define the remaining 2 hydrogens depending on the one you are >rotating, in order to make them move together not towards each other. > >Good luck > >Tarmo Tamm >University of Tartu > > > >On Mar 06, Roger Kevin Robinson r.robinson : imperial.ac.uk wrote: > > >>Sent to CCL by: Roger Kevin Robinson [r.robinson]~[imperial.ac.uk] >>Hi, >> >> Im trying to learn how to use the gaussian scan feature. I decided >>to start with rotating ethane. >>This is my input file.> > > > >