CCL: Re: CCL:G: 2D Relaxed Surface Scan?!?!?!?
- From: "pzarabadip*- at -*gmail.com" <pzarabadip ~ gmail.com>
- Subject: CCL: Re: CCL:G: 2D Relaxed Surface Scan?!?!?!?
- Date: Tue, 08 Nov 2011 18:37:27 +0330
I guess you can try ORCA which is a freeware suite of
program. It can perform ab initio, DFT and semi-emprical calculations. Actually,
I am not familiar with those scan which you would like to do but I am sure you
can get the capability of Orca by a simple looking at its comprehensive and user
You also can usr GABEDIT for construction of input
I hope it helps you.
Sent from my HTC
----- Reply message
From: "Peter Damian Jarowski p.d.jarowski^^^surrey.ac.uk"
<owner-chemistry*- at -*ccl.net>
To: "Zarabadi-Poor, Pezhman
-id#3yp-" <pzarabadip*- at -*gmail.com>
Subject: CCL:G: 2D Relaxed
Date: Tue, Nov 8, 2011 12:34 pm
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, 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
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
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.
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