From chemistry-request@ccl.net Thu Apr  8 09:11:09 2004
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Date: Thu, 08 Apr 2004 07:11:04 -0700
To: Anatoli Korkin <a_korkin|at|yahoo.com>, chemistry|at|ccl.net
From: David Gallagher <dgallagher|at|cachesoftware.com>
Subject: Re: CCL:Comparison ab initio vs DFT and semi-empirical methods
Cc: jlabanow|at|nd.edu
In-Reply-To: <20040407223031.87190.qmail|at|web20909.mail.yahoo.com>
References: <20040407223031.87190.qmail|at|web20909.mail.yahoo.com>
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Hi Anatoli,

The following recent paper compares the accuracy of various semiempirical 
methods with DFT of over 1,000 compounds.

Comparison of the accuracy of semiempirical and some DFT methods for
predicting heats of formation, James J. P. Stewart, J Mol Model (2004) 10:6-12

Regards,
David Gallagher


At 03:30 PM 4/7/2004, Anatoli Korkin wrote:
>Dear Colleagues,
>
>I will appreciate if you send me refenece(s) of
>your, or someone else's paper or review, where
>computed properties (desirably many) calculated
>with different methods are tabulated for comparison
>of the performance of the higher level ab initio
>approaches (e.g. CC, MP4, and/or CI) vs DFT and/or
>semi-empirical methods.
>
>I will send a summary to the list, if there is interest.
>
>Thank you very much for your help and consideration.
>
>Best regards,
>Anatoli Korkin
>
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