From owner-chemistry@ccl.net Thu Jul  6 07:54:00 2006
From: "Artie Chou artie##ucla.edu" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL: PC GAMESS GDIS, JMOL etc.
Message-Id: <-32080-060705210525-25292-CFZb8NSgysV8KSsEUi7gNw ~~ server.ccl.net>
X-Original-From: Artie Chou <artie(~)ucla.edu>
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Date: Wed, 05 Jul 2006 17:06:48 -0700
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Sent to CCL by: Artie Chou [artie__ucla.edu]
In my experience, ghemical reads both GAMESS and PC Gamess output files 
just fine. 

Artie

Orlin Blajiev blajiev]=[vub.ac.be wrote:

>Sent to CCL by: Orlin Blajiev [blajiev ~ vub.ac.be]
>Hi,
>
>I will appreciate if somebody lets me know if visualization tools read 
>PC gamess output differently than the generic one.
>
>Best regards,
>Orlin
>
>  
>


From owner-chemistry@ccl.net Thu Jul  6 23:58:01 2006
From: "Kenneth Geisshirt kenneth!A!geisshirt.dk" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: FFT in Xmgrace
Message-Id: <-32081-060705101953-9872-Q273KA54uBemTnHAVaNKSg**server.ccl.net>
X-Original-From: Kenneth Geisshirt <kenneth{=}geisshirt.dk>
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Date: Wed, 5 Jul 2006 15:37:23 +0200
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Sent to CCL by: Kenneth Geisshirt [kenneth,+,geisshirt.dk]

On Fri, 30 Jun 2006 14:17:10 -0400 "Bhabani Mallik
mbhabani~!~iitk.ac.in" <owner-chemistry-#-ccl.net> wrote:


> Can anyone help me how to perform fourier Transform with xmgrace?

Import you data (Data / Import) and do FFT (Data / Transformation /
FFT). You have to choose data set (graph), and you might have to pad
your data set (iif you don't have 2^N data points).

Of course, grace must be compiled with fft support (the Ubuntu Linux
6.06 package has fft support).

/kneth 

-- 
Kenneth Geisshirt, M.Sc., Ph.D.   -    http://kenneth.geisshirt.dk/
Majbøl Allè 18   -  2770 Kastrup   -  Denmark   -   +45 60 62 71 82
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