Subject: CCL:Summary:B3LYP

From: [email-masked]
Date: Mon, 3 Aug 1998 09:30:50 +0900

From: [email-masked] (Doug Fox)
Subject: Re: CCL:B3LYP
To: [email-masked]
Date: Sat, 1 Aug 1998 14:27:22 -0400 (EDT)
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help
> 
> Dear Sir:
> 
>         I would like to ask about B3LYP.
> 
> 1. B3LYP can compute electron correlation ?

   The LYP portion of this functional addresses electron correlation.

> 2. B3LYP can compute hydrogen bond ?

   This is not the method of choice for these non-bonded type interactions
but there is no fundamental limitation.  All of the functionals are developed
around either paired electrons, i.e. noble gas atoms, or models of the
uniform electron gas.  Neither of these limits is a good model for hydrogen
bonds.

> 3. B3LYP can use for negative cluster ?

   Here there is some controversy based on theoretical arguments that
DFT should do poorly for electron affinities and thus anions.  However,
the empirical evidence suggests that B3LYP and BHandH do tolerably well.

> 
> Masao Masamura
> Preventive Dentistry
> Okayama University Dental School
> Shikata-cho, 2-5-1
> Okayama 700
> Japan
> FAX: 81-86-235-6714
> e-mail: [email-masked] 

  Douglas J. Fox
  Director of Technical Support
  [email-masked]