Subject: Re: CCL:Ab-Initio potentials

From: "Dr. Heinz Schiffer" <[email-masked]>
Date: Thu, 02 Oct 1997 09:58:39 +0200

Gustavo de Miranda Seabra wrote:
> 
> Dear All,
> 
>     I would appreciate very much if someone could indicate me any
> references about
> using ab-inito calculations to parametrize interatomic pair potentials.
> Thanks in advance.

Hi Gustavo,

for a very recent paper see :

	Kritsana Sagarik, Prapasri Asawakun
	Intermolecular potential for phenol based on the
	test particle model
	Chem. Phys. Lett. 219 (1997) 173-191

and a somehow older paper about the test particle modell :

	H. J. Boehm, R. Ahlrichs, P. Scharf, and H. Schiffer
	Intermolecular potentials for CH4, CH3F, CHF3, CH3Cl,
	CH2CL2, CH3CN and CO2
	J. Chem. Phys. 81(3) (1984) 1389-1395

see also :

	Daxu Yin and Alexander D. MacKerell, Jr.
	Ab Initio Calculations on the Use of Helium and Neon
	as Probes of the van der Waals Surfaces of Molecules
	J. Phys. Chem. 100 (1996) 2588-2596

	Joerg-R. Hill
	Use of Test Particle Calculations for the Derivation
	of van der Waals Parameters Used in Force Fields
	J. Comput. Chem. 18(2) (1997) 211-220

For a somewhat different approach see

	A. Wallqvist and G. Karlstroem
	A New Non-Empirical Force Field for Computer Simulations
	Chemica Scripta 29A (1989) 131-137

	Ola Engkvist, Per-Olof Astrand, and Gunnar Karlstroem
	Intermolecular Potential for the 1,2-Dimethoxyethane-Water
	Complex
	J. Phys. Chem. 100 (1996) 6950-6957

Concerning the electrostatic part of the interaction, see a recent
review by Sarah Price :

	Sarah L. Price
	Applications of realistic electrostatic modelling to
	molecules in complexes, solids and proteins
	J. Chem. Soc., Faraday Trans. 92(17) (1996) 2997-3008

An extensive discussion and review of vdW Parameters can be found in:

	Thomas A. Halgren
	Representation of van der Waals (vdW) Interactions in 
	Molecular Mechanics Force Fields : Potential Form,
	Combination Rules, and vdW Parameters
	J. Am. Chem. Soc. 114 (1992) 7827-7843

A warning and a proposal concerning the use of DFT methods to
compute interaction energies :

	Evert Jan Meier and Michiel Sprik
	A density-functional study of the intermolecular interactions
	of benzene
	J. Chem. Phys. 105(19) (1996) 8684-8689

And last but not least the SAPT method (good, but expensive):

	Bogumil Jeziorski, Robert Moszynski, and Krzysztof Szalewicz
	Perturbation Theory Approach to Internolecular Potential
	Energy Surfaces of van der Waals Complexes
	Chem. Rev. 94 (1994) 1887-1930

	Eric M. Mas, Krzysztof Szalewicz, Robert Bukowski, 
	Bogumil Jeziorski
	Pair potential for water from symmetry-adapted perturbation
	theory
	J. Chem. Phys. 107(11) (1997) 4207-4218
	( Hi Eric, are you on the list ? )

I hope, these references may be of help for you.
Ciao,
Heinz
	 
-- 
Dr. Heinz Schiffer                  Phone ++49-69-305-2330                      
Hoechst Research & Technology       Fax   ++49-69-305-81162                     
Scientific Computing, G864          Email [email-masked]         
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