From owner-chemistry@ccl.net Tue Nov 8 12:23:00 2011 From: "Jim Kress ccl_nospam]_[kressworks.com" To: CCL Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!? Message-Id: <-45843-111108105010-27493-EMJEADdNSq4KTKuHGyzsGg:server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 8 Nov 2011 10:49:58 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam(-)kressworks.com] In what sense can Firefly not do the 2D relaxed PES? I have used the RSURFACE keyword to do these. What are you unable to do? Also, be care when commenting on Gaussian comparisons with other programs. They will take action against you if you do this and they can find a way to act against you. They have an extensive history of this type of boorish behavior. Jim > -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com---ccl.net > [mailto:owner-chemistry+ccl_nospam==kressworks.com---ccl.net] On Behalf > Of Peter Damian Jarowski p.d.jarowski^^^surrey.ac.uk > Sent: Tuesday, November 08, 2011 4:04 AM > To: Kress, Jim > Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!? > > > Sent to CCL by: "Peter Damian Jarowski" [p.d.jarowski _ surrey.ac.uk] Dear > CClers: > > I was brought up with Gaussian as my main computational chemistry > software package during my Ph. > D. and postdoc. Now I am an independent and can no longer afford it. So > obviously I have been investigating all kinds of freeware developed by > academics. I want to do something very simple that Gaussian could get done > in 20 minutes but have not found a stable implementation of it in any > software package yet. I simply want to do a semi-empirical relaxed surface > scan of a dihedral and a bond length to generate a 2D surface. I have installed > NWChem/python, GAMESS, and Firefly. > Apparently NWChem and GAMESS can not do this kind of thing and Firefly > does not have the right implementation as of yet but will in version 8.0. I > looked through the manuals of Q-chem and mopac and there appears to be > no implementation there either. Turbomole might do it, but it looks > complicated and its proprietary anyway. > > Any suggestions as to some freeware that can do this kind of thing easily and > with stability. I am tired of learning the nuances of each program's input file > only to find that it doesn't really do what I want to do. > > Thanks, > > P.S. Gaussian is a robust program, but what I have found is that many of > these other programs seem faster. Kudos. I appreciate the effort of the > developers and I look forward to continuing developments.>