Summary: H-bonding energy calculation using DFT



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:
 -------------------------------------------------------------------
 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.
 -------------------------------------------------------------------
 I summarizes all the responses as follows,
 -------------------------------------------------------------------
 >From Wolfgang Roth (Wolfgang.Roth1 : at : epost.de)
 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 (andrew.pudzianowski : at : bms.com)
 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 (tdp0006 : at : unt.edu)
         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(mwalter : at : student.uni-kl.de)
 - 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 (kresslists : at : kressworks.com)
 http://www.kressworks.com/Research/Quantum_Chemistry/Potential_Energy_Surfac
 es/water_dimer/water_dimer_results.html
 -------------------------------------------------------------------
 Best Regards,
 Kurtz Chiu
 Dept. of Chemistry,
 The Cinese University of Hong Kong