Subject: Summary: H-bonding energy calculation using DFT

From: "Abe Kurtz W.L. Chiu" <[email-masked]>
Date: Thu, 28 Sep 2000 11:13:42 -0700 (PDT)

Dear CCLers,

Thanks Wolfgang Roth, Andrew T Pudzianowski, David Power, Marc Walter 
and Jim Kress for their response.  Thank you very much.

My previous question is:
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Recently, we are calculating the dissociation process of H-bonded complexes.  We 
would like to know the major concerns on the H-bonded complexes using the DFT 
method.  Any recommentation on the literature article is greatly appreciated.
Thank you very much.
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I summarizes all the responses as follows,
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>From Wolfgang Roth ([email-masked])

Literature: A.J. Stone: The Theory of Intermolecular Forces, Clarendon
Press Oxford 1996

If you speak of DFT I assume you mean the Kohn-Sham approach incroporated
in most common ab initio programs. This ansatz is base on non-interacting
ONE-electron (Kohn-Sham)orbitals. According to the Ref. above you cannot
get any dispersion energy from that!

>From Andrew T Pudzianowski ([email-masked])

I published the following paper a few years ago: A. T. Pudzianowski, "A 
Systematic Appraisal of Density Functional Methodologies for Hydrogen Bonding in 
Binary Ionic Complexes," J. Phys. Chem. 100, 4781-4789 (1996). It compares
DFT methods for strong H-bonded complexes, but it does review the more general DFT 
literature up to 1996 and provides a few contemporary references. It may be helpful to you.

>From David Power ([email-masked])

        Steven Kass wrote a very nice paper testing almost all of the DFT
methods regarding their accuracy in calculating proton affinities.

Merril, G.N.; Kass, S.R.; J. Phys. Chem. 1996, 100, 17465-17471.

>From Marc Walter([email-masked])

- Kumar et al., Low barrier hydrogen bonds: Ab initio and DFT 
Investigations, J. Comp. Chem. 1998, 19, 1345-1352.
- C. Tuma et al., Predicting the binding energies of H-Bonded complexes: A 
comparative DFT study, Phys. Chem. Chem. Phys. (PCCP) 1999, 1, 3939-
3947.
-Novoa & Soso, Evaluation of the Density Functional Approximation on the 
Computation of H-Bond Interactions, J. Phys. Chem. 1995, 99, 15837-
15845.

>From Jim Kress ([email-masked])

http://www.kressworks.com/Research/Quantum_Chemistry/Potential_Energy_Surfac
es/water_dimer/water_dimer_results.html
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Best Regards,

Kurtz Chiu
Dept. of Chemistry,
The Cinese University of Hong Kong

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From: uccatvm <[email-masked]>
Date: Thu, 28 Sep 2000 10:59:16 +0100 (BST)

Dear Kurtz,
> My previous question is:

The following paper may also be of interest:

Performance of recently developed kinetic energy density functionals for 
the calculation of hydrogen binding strengths and hydrogen-bonded structures
A.D. Rabuck and G.E. Scuseria
Theor. Chem. Acc. (2000)

Best wishes,

Tanja
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     Tanja van Mourik                                                
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