CCL:G: 2D Relaxed Surface Scan?!?!?!?
- From: Ken Butenhof <Ken.Butenhof~~accelrys.com>
- Subject: CCL:G: 2D Relaxed Surface Scan?!?!?!?
- Date: Tue, 8 Nov 2011 07:51:32 -0800
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
> 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]
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,
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.
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