Subject: CCL:DFT for hydrogen bond

From: "Jens Spanget-Larsen" <[email-masked]>
Date: Thu, 8 Feb 2001 13:39:34 +0100

Dear Yubo Fan:

> I know most of DFT methods are not good to the calculation of Hydrogen
> Bonding. But a friend of mine told me somebody developed a DFT method
> that can be used in HB calculations. What is this method?
> 
> Are there some papers using different methods (DFT methods preferred) to
> calculate HB and systematically compare them? Any advice is helpful.

The following paper might be of interest to you:

J. Spanget-Larsen: "Infrared absorption and Raman scattering of 
(Z)-3-hydroxypropenal. A density functional theoretical study", 
Chemical Physics 240 (1999) 51-61.

A number of standard DFT procedures (BLYP, BPW91, B3LYP, B3PW91) are applied in
a study of molecular and vibrational structure of 3-hydroxypropenal
(malonaldehyd enol), probably the simplest species with an intramolecular O..H-O
hydrogen-bond.

Jens >--<

=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
JENS SPANGET-LARSEN         Phone: +45 4674 2000 (RUC)
Department of Chemistry            +45 4674 2710 (direct)
Roskilde University (RUC)   Fax:   +45 4674 3011 
P.O.Box 260                 E-Mail: [email-masked]
DK-4000 Roskilde, Denmark   http://virgil.ruc.dk/~jsl/
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From: Matt Challacombe <[email-masked]>
Date: Thu, 8 Feb 2001 13:14:45 -0700

Dear Netters,

Abstracts for the Spring ACS COMP/PHYS Section on
"Methods for Addressing Time and Length Scale 
Problems in Molecular Simulation" are now available
> from my page at http://www.t12.lanl.gov/~mchalla/

This section will cover a range of leading edge research 
into multi-scale methods for tackling large problems in
molecular simulation.  Emphasis is in the following subject 
areas: 

 o Linear Scaling Electronic Structure Theory: density matrix methods, 
   O(N) Fock builds, wavelets         
 
 o Multiscale Methods: linking atomistic simulation with continuum 
   modeling, QM/MM  

 o Multiple Time Scale Methods: multiple time step methods, 
   advanced sampling methods, accelerated dynamics 

Sincerely, Matt

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+ Matt Challacombe, Ph.D.           http://www.t12.lanl.gov/~mchalla/ +
+ Los Alamos National Laboratory    email: [email-masked]           + 
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+ Los Alamos, New Mexico  87545     fax:     (505) 665-3909           +
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+  the more likely it is you'll crash." -- Julie Furtado              +
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