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

Authors
CAMMI R TOMASI J
Citation
R. Cammi et J. Tomasi, 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, Journal of computational chemistry, 16(12), 1995, pp. 1449-1458
Citations number
26
Categorie Soggetti
Chemistry
Journal title
Journal of computational chemistry → ACNP
ISSN journal
01928651
Volume
16
Issue
12
Year of publication
1995
Pages
1449 - 1458
Database
ISI
SICI code
0192-8651(1995)16:12<1449:ROTUOT>2.0.ZU;2-I
Abstract
We present a formal and numerical comparison between the iterative and matrix-inversion approaches of the polarizable continuum model. The f ormal 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. (C ) 1995 by John Wiley & Sons, Inc.