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Intermolecular interactions with the direct reaction field method
Author(s) -
Van Duijnen P. Th.,
Rullmann J. A. C.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560380213
Subject(s) - supermolecule , semiclassical physics , water dimer , hamiltonian (control theory) , intermolecular force , chemistry , computational chemistry , quantum , atomic charge , dimer , dielectric , force field (fiction) , chemical physics , quantum mechanics , physics , molecule , hydrogen bond , mathematics , mathematical optimization , organic chemistry
The direct reaction field ( DRF ) method, developed to incorporate the effects of a (large) semiclassical environment into the Hamiltonian of a quantum mechanical system, is briefly reviewed. It is shown that the DRF method behaves—at least—like a supermolecule SCF calculation. With the water dimer as an example, the similarity with the SCF procedure is demonstrated, and an application to the interaction between the active site of papain and the remaining 3000 or so atoms of this protein shows the inadequacy of dielectric constant models and the necessity of including atomic polarizabilities in model force fields.