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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
Journal of Computational Chemistry · 1995 · Vol. 16(12) · pp. 1449–1458
Roberto Cammi✉(University of Parma)J. Tomasi(University of Pisa)
Abstract
Abstract 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.
High-pressure geophysics and materialsMagnetism in coordination complexesPhysics of Superconductivity and MagnetismInversion (geology)Equivalence (formal languages)SolvationRenormalizationIterative methodApplied mathematicsMathematicsFixed chargePhysicsMathematical physics
Funding
- Consiglio Nazionale delle Ricerche
Citations
1,401
FWCI
13.96
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References
Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent
Chemical Reviews · 1994 · 5,480 citations
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 · 1995 · 1,401 citations
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
Chemical Physics · 1981 · 8,798 citations
Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes
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