Subject: Benchmarks

From: [email-masked]
Date: Tue, 04 Feb 2003 16:25:05 +0000

Folks,

Once upon a time there was used a piece of cde from Gaussian70, I
believe, for cpu benchmarks.  I believe the code was part of the two
electron integral code.  Does anyone remember any of this and/or could
point me to it?

Suggestions for other useful scientific cpu tests are also welcome,
particularly if public domain, and would stress the cpu and cpu-memory
communication.

Thanks!

John McKelvey

Return-Path: <[email-masked]>
Message-ID: <000901c2ccb3$739d5be0$cf03103f@anick000>
From: "David J Anick" <[email-masked]>
To: [email-masked]
Subject: Summary: Program to decompose spectrum into individual Gaussians
Date: Tue, 4 Feb 2003 17:11:00 -0800

Dear CCL-ers,

I recently submitted a query seeking any programs which,
given a 1-D complex spectrum or line shape, can decompose
it into a sum of overlapping Gaussians.   Several of you
responded, and I am grateful.  Responses are listed below.
Where I did some additional research, my comments are
included preceded by 4 #s.

Sincerely,
David Anick
[email-masked]
==============================================================
There is an excellent program for this....  It has lots of choices
for functions, and excellent statistics and graphics... 
PEAKFIT it's called... from SAS, I believe.

John McKelvey
[email-masked]

#### Web search led inexorably to this product:
#### http://www.systat.com/products/PeakFit/
==============================================================
Excel will work, with a little bit of luck...

Use the Solver Add-in. Solver can be used to make a non-linear
least-squares fitting routine -- which is what you want.

It also conveniently plots your results.

If you provide me with a fax number, I can fax you some pages out of a lab
manual that explain how to do this.

Roy Jensen
[email-masked]
#### The reference provided in the fax was:
M. Iannone, "Using Excel Solver: An addendum to the HCl Infrared
Spectrum Experiment", J. Chem. Educ. 75 #9 (1998), p. 1188.
==============================================================
Hello,
Here is one program to do exactly what you want:
http://www.obbligato.com/software/swizard/
You can model your spectrum as a sum of Gaussians, a sum of
Lorentzian functions, or their mixture.

With regards,

S. Gorelsky

Department of Chemistry, Stanford University,
333 Campus Drive, Stanford, CA 94305-5080
Fax: (650) 723-0553 Phone: (650) 723-0041
http://www.stanford.edu/~gorelsky/

#### This program appears to do the reverse: given a set of
#### transition frequencies and intensities, it generates
#### the spectrum.
==============================================================
Dear David,

     An alternative with a nice GUI interface is GRAMS, a
commercial product by Thermo-Galactic which runs in Windows.
If you have a lot spectra and want an easy-to-use curve-fitting
routine, this may be worth the asking price (~$600, last
I checked), especially if you can use the other routines
included (file IO, FT, peak finding/integration, etc.)

       Steve

Steve Cabaniss
Department of Chemistry
University of New Mexico
Albuquerque, NM 87131

(505) 277-4445
www.unm.edu/~cabaniss
==============================================================