Subject: Ab initio computational time.

From: Laurence Lavelle <[email-masked]>
Date: Thu, 27 Nov 1997 21:28:42 -0800

Hi all,

Happy Thanksgiving to those in USA.

I would very much appreciate any estimates (hrs) on the ab initio
computational time of the following system:

single point calculation, 731 basis functions, UHF, MP2, direct SCF

<underline>Hardware:</underline> Dual pentium 200MHz, 256K external
cache, 192MB RAM

<underline>OS:</underline> Windows NT Workstation 4.0 SP3.

<underline>Computational package:</underline> HyperChem 5.02

Although NT uses SMP, HyperChem is not a multithread application so the
"computational system" is a single pentium 200MHz.

I look forward to hearing from you.

Laurence Lavelle

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Laurence Lavelle, Ph.D.

University of California Los Angeles

Molecular Biology Institute, and Department of Chemistry & Biochemistry 

Laboratory of Structural Biology & Molecular Medicine

Los Angeles, CA 90095-1570, USA

Email:[email-masked]

Phone (Lab): (310) 206-8270

Phone (Office): (310) 825-2083

Fax: (310) 267-1957

http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html

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It will be a great day when schools have all the money they need,

and the military has bake day sales.

In nature's infinite book of secrecy

A little I can read.

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