CCL:Summary:B3LYP

[ep7-0at0-dent.okayama-u.ac.jp]

 From: gaussian.com!fox-0at0-lorentzian.com (Doug Fox)
 Subject: Re: CCL:B3LYP
 To: uunet!dent.okayama-u.ac.jp!ep7%lorentzian.com-0at0-uunet.uu.net
 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: ep7-0at0-dent.okayama-u.ac.jp
   Douglas J. Fox
   Director of Technical Support
   help-0at0-gaussian.com