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 - Tập 16 Số 12 - Trang 1449-1458 - 1995
Roberto Cammi1, J. Tomasi2
1Dipartimento di Chimica, Università di Parma, Viale delle Scienze, 1, 43100 Parma, Italy
2Dipartimento di Chimica, Università di Pisa, Via del Risorgimento 35, 56100 Pisa, Italy

Tóm tắt

AbstractWe 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.

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Journal of Computational Chemistry

Tập 16 Số 12

1449-1458

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