Subject: CCL:isotope effects-quiver

From: Daniel Singleton <singleton[at]mail.chem.tamu.edu>
Date: Tue, 11 Jan 2005 09:49:43 -0600

Hi Irina,

	The original program was written by Keith Laidig with Martin Saunders  
in 1988.  Those of us who run QUIVER these days probably run modified  
versions, as it is difficult to set up the input for the original  
quiver these days.  In fact, setting up a QUIVER calculation used to be  
a real pain anyway, but these days I have the process automated so that  
it is very easy (when the automation works).

	I have ran QUIVER literally thousands of times, probably much more  
than anyone else, and while there are some things that people will just  
have to figure out for themselves, I guess I would be the person to ask  
when someone is really stuck.

	I can email anyone who requests it our modified version of the program  
source code as well as a series of csh and awk macros and an Excel  
spreadsheet that makes calculating isotope effects very fast, including  
allowing you to plug in a scaling factor and temperature on the fly.   
While this can all be very helpful, please understand that this is not  
a commercial program, the program and macros aren't user friendly, and  
they don't always work.  There are always workarounds, and in my view  
QUIVER has some significant advantages over other approaches to  
predicting isotope effects, but there will be times when you will have  
to figure out what the program and macros are doing and adjust them to  
make them work.

Dan Singleton

On Jan 10, 2005, at 11:11 AM, Catrina, Irina wrote:

>
> Hi all,
> I am looking for the QUIVER program (isotope effects calculation from  
> Gaussian output files).  Could anybody tell me where I can find it?
> Thank you very much.
> Irina
>
>
>
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