From owner-chemistry /at\ccl.net Tue Nov 8 12:58:00 2011 From: "Ken Butenhof Ken.Butenhof[]accelrys.com" To: CCL Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!? Message-Id: <-45844-111108105214-29563-q/2dzDmchTYf9CTnWcad8g!A!server.ccl.net> X-Original-From: Ken Butenhof Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 8 Nov 2011 07:51:32 -0800 MIME-Version: 1.0 Sent to CCL by: Ken Butenhof [Ken.Butenhof[A]accelrys.com] I have had good luck doing exactly this using the beta version of Firefly (v 8). I'm not sure how far away this is from final release but you may want to contact Alex Granovsky for availability. gran##classic.chem.msu.su -----Original Message----- > From: owner-chemistry+kenb==accelrys.com##ccl.net [mailto:owner-chemistry+kenb==accelrys.com##ccl.net] On Behalf Of Peter Damian Jarowski p.d.jarowski^^^surrey.ac.uk Sent: Tuesday, November 08, 2011 4:04 AM To: Ken Butenhof 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.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt