Subject: Re: CCL:Comparison ab initio vs DFT and semi-empirical methods

From: David Gallagher <dgallagher|at|cachesoftware.com>
Date: Thu, 08 Apr 2004 07:11:04 -0700

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
>
>__________________________________
>Do you Yahoo!?
>Yahoo! Small Business $15K Web Design Giveaway
>http://promotions.yahoo.com/design_giveaway/
>
>
>-= This is automatically added to each message by the mailing script =-
>To send e-mail to subscribers of CCL put the string CCL: on your Subject: line
>and send your message to:  CHEMISTRY|at|ccl.net
>
>Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST|at|ccl.net
>HOME Page: http://www.ccl.net   | Jobs Page: http://www.ccl.net/jobs
>
>If your mail is bouncing from CCL.NET domain send it to the maintainer:
>Jan Labanowski,  jlabanow|at|nd.edu (read about it on CCL Home Page)
>-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+