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Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix‐inversion procedures and the renormalization of the apparent charges
Author(s) -
Cammi R.,
Tomasi J.
Publication year - 1995
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540161202
Subject(s) - inversion (geology) , equivalence (formal languages) , solvation , renormalization , iterative method , mathematics , fixed charge , physics , mathematical physics , quantum mechanics , molecule , algorithm , pure mathematics , geology , molecular physics , paleontology , structural basin
We present a formal and numerical comparison between the iterative and matrix‐inversion approaches of the polarizable continuum model. The formal analysis shows completely the equivalence of the two approaches. Numerical equivalence is also recovered, introducing in both methods the proper boundary conditions on the apparent charge distribution. © 1995 John Wiley & Sons, Inc.