Subject: Re: CCL:Significant figures and single point calculations

From: "Jim Kress" <[email-masked]>
Date: Thu, 20 May 1999 14:18:26 -0400

"Hopefully Gaussian will post significant figures for all file formats in
NewZMat. "

Abandon hope, all ye that enter a relationship with Gaussian!

Based on my experience, it is very unlikely that Gaussian will do ANYTHING
about your concern.  But, maybe you'll get lucky ...

Jim

Check out my web site http://www.kressworks.com/
It'll blow your mind (politically), stimulate your senses (artistically)
and provide scientific insights that boggle the mind!!

-----Original Message-----
From: Laurence Lavelle <[email-masked]>
To: CCL <[email-masked]>
Date: Thursday, May 20, 1999 1:37 PM
Subject: CCL:Significant figures and single point calculations

>I was hoping that the various software companies that I contacted would
>make an announcement to CCL. Since this has not occurred you should be
>aware of the following.
>
>Many software packages round off significant figures.
>
>For example, an original file with Cartesian coordinates to 6 sig fig.
>
>When saved as .pdb in HyperChem Professional 5 has 3 sig fig.
>When saved as Z-matrix, 4 sig fig.
>
>In Chem 3D ULTRA  5, bond lengths changed by 0.001 A.
>Again sig fig are different for different formats.
>
>Babel 1.3 converted a 6 sig fig file to 3 sig fig when going from .hin to
.pdb
>
>Hopefully Gaussian will post significant figures for all file formats in
>NewZMat.
>
>These round off errors will affect single point calculations.
>
>Laurence
>
>
>"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
"
>""""""""""""""""
>Laurence Lavelle, Ph.D.
>University of California Los Angeles
>Department of Chemistry & Biochemistry and Molecular Biology Institute
>Laboratory of Structural Biology & Molecular Medicine
>Los Angeles, CA 90095-1570, USA
>
>Email:[email-masked]
>Phone (Office): (310) 825-2083
>Room 3048A Young Hall
>Fax: (310) 206-4038
>Phone (Lab): (310) 206-8270
>Room 269B MBI
>http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html
>"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
"
>""""""""""""""""
>
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