CCL: Re: CCL:G: 2D Relaxed Surface Scan?!?!?!?

["pzarabadip*- at -*gmail.com" <pzarabadip ~ gmail.com>]

 Dear peter,

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
 friendly manual. 
You also can usr GABEDIT for construction of input
 files.

I hope it helps you.

Best regards,
Pezhman
 Zarabadi-Poor

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
 Surface Scan?!?!?!?
Date: Tue, Nov 8, 2011 12:34 pm



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.



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